DR ANTHONY MELVIN CRASTO,WorldDrugTracker, helping millions, A 90 % paralysed man in action for you, I am suffering from transverse mylitis and bound to a wheel chair, With death on the horizon, nothing will not stop me except God................DR ANTHONY MELVIN CRASTO Ph.D ( ICT, Mumbai) , INDIA 25Yrs Exp. in the feld of Organic Chemistry,Working for GLENMARK GENERICS at Navi Mumbai, INDIA. Serving chemists around the world. Helping them with websites on Chemistry.Million hits on google, world acclamation from industry, academia, drug authorities for websites, blogs and educational contribution

Sunday, 11 November 2018

Isosorbide-2-acetate

str1
Spectral Data for 1
MS (ESI): calcd for [M + Na]+, 211.11; found, 211.11.
IR (KBr) cm–1: 1732.08 (C═O), 3398.57 (−OH).
1H NMR (400 MHz, CD3OD): δ 5.11 (d, J = 3.6 Hz, 1H), 4.76 (s, 1H), 4.54 (t, J = 4.6 Hz, 1H), 4.49 (d, J = 4.4 Hz, 1H), 4.27 (td, J = 6.7, 5.1 Hz, 1H), 4.01 (dd, J = 10.7, 3.7 Hz, 1H), 3.95 (d, J = 10.7 Hz, 1H), 3.85 (dd, J = 8.8, 6.4 Hz, 1H), 3.50 (dd, J = 8.8, 7.3 Hz, 1H), 2.06 (s, 3H).
13C NMR (101 MHz, CD3OD): δ 20.8, 73.0, 73.7, 74.3, 80.0, 83.4, 86.9, 171.8.
Org. Process Res. Dev., Article ASAP
DOI: 10.1021/acs.oprd.8b00310
//////////////////

Tuesday, 9 October 2018

2-amino-4-bromo-5-fluorobenzoic acid


Image result for 2-amino-4-bromo-5-fluorobenzoic acid

STR1 STR2
2-amino-4-bromo-5-fluorobenzoic acid as a white to off-white crystalline solid
1H NMR (400 MHz, DMSO-d6) δ 7.62 (d, J=9.6 Hz, 1H), 7.21-6.5 (m, 3H), 3.8- 3.3 (br s, 1H).
13C NMR (100 MHz, DMSO-d6) δ 170.5, 149.6, 147.6, 147.3, 120.4, 118.1, 118.0, 109.2, 109.0, 99.5.
mp >250 °C. IR (neat) 3494, 3351, 3053, 3038, 1521, 774 cm-1;
HRMS (ESI) m/z: calcd for C7H5BrFNO2 [M+H]+ 233.9560, found 233.9551.
Org. Lett.201820 (13), pp 3736–3740
DOI: 10.1021/acs.orglett.8b01218

Quetiapine

Image result for quetiapine
Quetiapine
1H NMR (400 MHz, CD3OD): δ = 3.18-3.27 (m, 4H), 3.35-3.44 (m, 3H), 3.56-3.58 (m, 3H), 3.67-3.69 (m, 3H), 3.76 (t, J = 5.2 Hz, 2H), 4.32 (s, 1H), 6.88 (td, J = 7.4 Hz, 1.2 Hz, 1H), 7.04 (dd, J = 7.8 Hz, 1.6 Hz, 1H), 7.13 (td, J = 7.8 Hz, 1.6 Hz, 1H), 7.23 (dd, J = 6.8 Hz, 2.4 Hz, 1H), 7.28-7.39 (m, 4H) ppm.
13C NMR (100 MHz, CD3OD): δ = 40.2, 45.6, 52.8, 53.3, 57.6, 62.0, 65.6, 73.4, 123.9, 125.99, 126.0, 128.4, 129.0, 130.6, 131.3, 132.5, 133.2, 134.7, 137.9, 145.7, 170.6 ppm.

HRMS (ESI+ ): calcd for C21H26N3O2S [M+H]+ 384.1740, found 384.1735.

STR1
STR2

Org. Lett., Article ASAP
DOI: 10.1021/acs.orglett.8b02812
/////////////

Sunday, 23 September 2018

3-fluoro-4- morpholinoaniline

STR1 STR2
3-fluoro-4- morpholinoaniline
1H NMR (400MHz, CDCl3)  6.82 (m, 1H, ArH), 6.43 (m, 2H, 2xArH), 3.87 (m, 4H, 2xCH2O), 3.58 (brs, 2H, NH2), 2.99 (m, 4H, 2xCH2N). 13C NMR (100MHz, CDCl3)  156.9 (d J= 245.4Hz), 143.0 (d J=10.4Hz), 131.8 (d J=9.7Hz), 120.4 (d J=4.2Hz), 110.8 (d J=3.0Hz), 104.0 (d J=23.8Hz), 67.3, 51.9 (d J=2.1Hz). HRMS [M] Calcd for C10H13FN2O 196.1006, Found 196.1004.
 
Org. Process Res. Dev., Article ASAP
DOI: 10.1021/acs.oprd.8b00153

////////////////////

4-(2-fluoro-4-nitrophenyl)morpholine

str3 str4
4-(2-fluoro-4-nitrophenyl)morpholine
1H NMR (400MHz, CDCl3)  8.03 (ddd J=1.0, 2.6 and 9.0Hz, 1H, ArH), 7.94 (dd J=2.6 and 13.1Hz, 1H, ArH), 6.94 (t J=8.7Hz, 1H, ArH), 3.90 (t J=4.7Hz, 4H, 2xCH2O), 3.31 (m, 4H, 2xCH2N).
13C NMR (100MHz, CDCl3)  153.3 (d J=249.5), 145.6 (d J=7.8Hz), 121.1 (d J=3.0Hz), 117.0 (d J=3.9Hz), 112.7 (d J=6.4Hz), 66.7, 50.0 (d J=4.9Hz).
HRMS [M] Calcd for C10H11FN2O3 226.0748, Found 226.0749.

Catalytic Static Mixers for the Continuous Flow Hydrogenation of a Key Intermediate of Linezolid (Zyvox)

James GardinerXuan NguyenCharlotte GenetMike D. HorneChristian H. Hornung, and John Tsanaktsidis
 
Org. Process Res. Dev., Article ASAP
DOI: 10.1021/acs.oprd.8b00153
////////////////////

Friday, 14 September 2018

1-(4-Cyanophenyl)piperazine


STR1

1-(4-Cyanophenyl)piperazine
1-(4-Cyanophenyl)piperazine (1a).1 Isolated as a mixture of mono (1a) and di (3) arylated products ~9:1. Conversion: quantitative. Peaks attributed to 1a: 1H NMR (400 MHz, CD3Cl) δH 7.47 (m, 2H, arH), 6.83 (m, 2H, ar-H), 3.26 (m, 4H, pip-H), 2.99 (m, 4H, pip-H), 1.69 (br s, 1H, NH). Peaks attributed to 3: 7.52 (d, J = 9.0 Hz, 4H, ar-H), 6.88 (d, J = 9.0 Hz, 4H, ar-H), 3.29 (s, 8H, pip-H).
Org. Process Res. Dev., Article ASAP
DOI: 10.1021/acs.oprd.8b00090
//////////////

Thursday, 26 July 2018

Copper-catalyzed pyrrole synthesis from 3,6-dihydro-1,2-oxazines

Graphical abstract: Copper-catalyzed pyrrole synthesis from 3,6-dihydro-1,2-oxazines


Copper-catalyzed pyrrole synthesis from 3,6-dihydro-1,2-oxazines

 
 Author affiliations

Abstract

Highly-functionalized pyrroles could be effectively synthesized from 3,6-dihydro-1,2-oxazines using a heterogeneous copper on carbon (Cu/C) under neat heating conditions. Furthermore, the in situ formation of 3,6-dihydro-1,2-oxazines via the hetero Diels–Alder reaction between nitroso dienophiles and 1,3-dienes and the following Cu/C-catalyzed pyrrole synthesis also provided the corresponding pyrrole derivatives in a one-pot manner.
STR1
Brown solid; M. p. 107–108 o C;
IR (ATR) cm-1 : 3064, 2923, 2851, 1687, 1596, 1562, 1541, 1498, 1488, 1459, 1451, 1422, 1390, 1343, 1319, 1256, 1187, 1098, 1073, 1053, 1037, 1009;
1 H NMR (500 MHz, CDCl3): δ 7.37–7.28 (m, 5H), 7.17 (d, J = 8.0 Hz, 2H), 6.99 (d, J = 8.0 Hz, 2H), 6.95 (dd, J = 2.0, 3.0 Hz, 1H), 6.45 (dd, J = 2.0, 3.0 Hz, 1H), 6.37 (dd, J = 3.0, 3.0 Hz, 1H);
13C NMR (125 MHz, CDCl3): δ 140.19, 132.52, 131.85, 131.19, 129.65, 129.14, 126.84, 125.69, 124.83, 120.24, 110.97, 109.38;
ESI-HRMS m/z: 298.0231([M+H+ ]); Calcd for C16H13NBr: 298.0226.
STR1 STR2
//////////3,6-dihydro-1,2-oxazines

Wednesday, 25 July 2018

TAFENOQUINE, タフェノキン


1 H NMR (300 MHz, CDCl3, TMS) d (ppm): 7.32 (q, 1H, J ¼ 18 Hz), 7.21 (d, 1H, J ¼ 6 Hz), 7.07 (s, 1H), 6.94 (d, 1H, J ¼ 6 Hz), 6.64 (s, 1H), 6.50 (s, 1H), 5.84 (d, 1H, J ¼ 6 Hz), 4.00 (s, 3H), 3.79 (s, 3H), 3.66 (s, 1H), 2.78 (d, 2H, J ¼ 6 Hz), 2.55 (s, 3H), 1.69 (dd, 6H, J ¼ 6 Hz, J ¼ 9 Hz), 1.35 (d, 3H, J ¼ 6 Hz). 
13C NMR (100 MHz, CDCl3, TMS) d (ppm): 159.64, 148.961, 146.339, 142.010, 132.085, 131.760, 131.007, 129.968, 126.917, 125.344, 122.636, 120.681, 118.006, 115.256, 112.052, 94.996, 56.989, 52.870, 48.446, 42.248, 34.439, 30.130, 23.103, 20.833. 
MS (m/z): M+ calcd for C24H28F3N3O3: 463.2083; found (ESI): 464.17 (M + H)+ .

PAPER


13C NMR PREDICT



Wednesday, 18 July 2018

2,6-Dihydroxy-4-methylbenzoic Acid

Image result for 2,6-Dihydroxy-4-methylbenzoic Acid NMR
1H NMR
1H NMR (298.2 K, DMSO-d6, 300 MHz, δ in ppm): C 10.87 (br. s, 3 H, H17,12,11), B 6.21 (d, 2 H, J = 0.57 Hz, H14,13), A 2.17 (s, 3 H, H9).
13C NMR
13C NMR (298.2 K, DMSO-d6, 300 MHz, δ in ppm): 9 21.57(C9), 2 98.95 (C2), 1/3 107.98 (C1,3). ), 5 146.29 (C5), 4/6 160.68 (C4,6), 10 172.31 (C10).

Abstract Image
In this case study the regioselective enzymatic carboxylation of 3,5-dihydroxytoluene (orcinol) using the nonoxidative 2,3-dihydroxybenzoic acid decarboxylase from Aspergillus oryzae (2,3-DHBD_Ao), followed by an adsorbent-based downstream approach, has been investigated. The product 2,6-dihydroxy-4-methylbenzoic acid (DHMBA) was herein purified by an adsorption–desorption cycle and subsequently obtained with purities >99% without a full elimination of the excess bicarbonate from its reaction solution. Ten adsorbent resins were studied in respect of their ability to recover the product from the reaction solution, whereas the strong anion exchange resin Dowex 1x2 in its chloride form showed affinities >99%, even at bicarbonate concentrations of >3 mol·L–1. Desorption from loaded resin was carried out by a 2 mol·L–1 HCl/acetone mixture, followed by product crystallization during acetone evaporation. This presented concept does not require a final column preparation step and improves the overall atom efficiency of the biocatalytic reaction system.
Org. Process Res. Dev., Article ASAP
DOI: 10.1021/acs.oprd.8b00104
//////////////

Saturday, 14 July 2018

National award to Anthony Melvin Crasto for contribution to Pharma society from Times Network for Excellence in HEALTHCARE) | 5th July, 2018 | Taj Lands End, Mumbai, India

times now 1

DR ANTHONY MEVIN CRASTO Conferred prestigious individual national award at function for contribution to Pharma society from Times Network, National Awards for Marketing Excellence ( For Excellence in HEALTHCARE) | 5th July, 2018 | Taj Lands End, Mumbai India

times now 5

TIMES NOW 2 TIMES NOW 3
times 4









////////////National award,  contribution to Pharma society, Times Network, Excellence in HEALTHCARE,  5th July, 2018, Taj Lands End, Mumbai,  India, ANTHONY CRASTO
#hotpersoninawheelchair
#worlddrugtracker

Wednesday, 4 July 2018

SNS-Ligands for Ru-Catalyzed Homogeneous Hydrogenation and Dehydrogenation Reactions

Abstract Image
A detailed study of literature-known and novel S-containing pincer-type ligands for ruthenium-catalyzed homogeneous hydrogenation and dehydrogenation reactions was carried out. The scope and limitations of these catalysts were carefully investigated, and it was shown that simple bench-stable SNS–Ru complexes can be used to facilitate the hydrogenation of a variety of different substrates at a maximum H2 pressure of 20 bar under operationally simple, easy to scale up, glovebox-free conditions by using starting materials and reagents that do not require any special purification prior to use. It was also shown that such complexes can be used to catalyze the dehydrogenative coupling of alcohols and amines to get amides as well as for the dehydrogenative dimerization of alcohols to esters.

SNS-Ligands for Ru-Catalyzed Homogeneous Hydrogenation and Dehydrogenation Reactions

Institute of Organic ChemistryJohannes Kepler University LinzAltenbergerstr. 69, 4040 Linz, Austria
Patheon Austria, part of Thermo Fisher ScientificSt. Peterstr. 25, 4020 Linz, Austria
Org. Process Res. Dev., Article ASAP
DOI: 10.1021/acs.oprd.8b00142
*E-mail: mario.waser@jku.at. Tel: +4373224685411. Fax: +437322468545402., *E-mail: axel.zimmermann@patheon.com.
 
Complex IIb:
STR1
Method A was applied, using 180 mg of ligand 11b (1.09 mmol) and 993 mg of 27 (1.04 mmol) to give the complex IIb as yellow powder in 83% yield. The complex was isolated as mixture of three isomers.
 
1 H-NMR (CDCl3, 300 MHz, 298 K), δ / ppm: 7.75-7.50 (m, 10H), 7.41-7.25 (m, 16H), 5.05 (bs, 1H), 3.73-2.9 (m, 9H), 2.71-2.41 (m, 3H), 1.89-1.71 (m, 1H), 1.64-1.54 (m, 12H);
 
31P-NMR (CDCl3, 121 MHz, 298 K), δ / ppm: 50.6 (59%), 49.0 (24%), 47.6 (17%);
 
13C NMR (75 MHz, CDCl3, 298 K): δ / ppm = 137.1 (d, J = 39.5 Hz), 134.6 (d, J = 10.0 Hz), 129.3, 127.8 (d, J = 8.9 Hz), 49.0, 42.2, 17.7;
HRMS (ESI+): m/z calcd for C24H30ClNPRuS2 [M - Cl]+: 564.0284; found: 564.0272.
STR1
1 H-NMR (CDCl3, 300 MHz, 298 K), δ / ppm: 7.75-7.50 (m, 10H), 7.41-7.25 (m, 16H), 5.05 (bs, 1H), 3.73-2.9 (m, 9H), 2.71-2.41 (m, 3H), 1.89-1.71 (m, 1H), 1.64-1.54 (m, 12H);
STR2
31P-NMR (CDCl3, 121 MHz, 298 K), δ / ppm: 50.6 (59%), 49.0 (24%), 47.6 (17%);
str3
13C NMR (75 MHz, CDCl3, 298 K): δ / ppm = 137.1 (d, J = 39.5 Hz), 134.6 (d, J = 10.0 Hz), 129.3, 127.8 (d, J = 8.9 Hz), 49.0, 42.2, 17.7;
 
 
///////////////SNS-Ligands, Ru-Catalyzed,  Homogeneous Hydrogenation, Dehydrogenation Reactions