CAS No.198904-31-3,Atazanavir Suppliers

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Basic Information

Molecular Structure:
CAS No.:	198904-31-3
Name:	Atazanavir
Article Data:	20

Formula:	C₃₈H₅₂N₆O₇
Molecular Weight:	704.867
Synonyms:	2,5,6,10,13-Pentaazatetradecanedioicacid,3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-,dimethyl ester, (3S,8S,9S,12S)- (9CI);BMS 232632;CGP 73547;Reyataz;
EINECS:	812-543-8
Density:	1.178 g/cm³
Melting Point:	207-209 °C
Appearance:	crystalline solid
PSA:	171.22000
LogP:	5.77520

Synthetic route

: 869285-68-7
C14H18N4O4

: 1-[4-(pyridin-2-yl)phenyl]-4(S)-hydroxy-5(S)-2,5-diamino-6-phenyl-2-azahexane trihydrochloride

: 198904-31-3
atazanavir

Conditions

Conditions	Yield
With dipotassium hydrogenphosphate In water at 5 - 40℃;	100%

: 857900-54-0
{(S)-1-[N'-((2S,3S)-3-amino-2-hydroxy-4-phenyl-butyl)-N'-(4-pyridin-2-yl-benzyl)-hydrazinocarbonyl]-2,2-dimethyl-propyl}-carbamic acid methyl ester

: 162537-11-3
(S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid

: 198904-31-3
atazanavir

Conditions

Conditions	Yield
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In dichloromethane	95%

: 869285-68-7
C14H18N4O4

: 1-[4-(Pyridin-2-yl)phenyl]-5(S)-2,5-bis[(tert-butyloxycarbonyl)amino]-4(S)-hydroxy-6-phenyl-2-azahexane.3hydrochloride

: 198904-31-3
atazanavir

Conditions

Conditions	Yield
With dipotassium hydrogenphosphate In water at 5 - 40℃; for 1.5 - 2h;	95%

: 1-[4-(pyridine-2-yl)-phenyl]-4(S)-hydroxy-(5S)-2,5-diamino-6-phenyl-2-azahexane

: 162537-11-3
(S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid

: 198904-31-3
atazanavir

Conditions

Conditions	Yield
With pyridine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate at 35℃; for 1.5h; Temperature; Concentration;	91.6%

: 857904-02-0
(S)-{2,2-dimethyl-1-[N'-(4-pyridin-2-yl-benzyl)-hydrazinocarbonyl]-propyl}-carbamic acid methyl ester

: 1192510-20-5
methyl [(2S)-3,3-dimethyl-1-({(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl}amino)-1-oxobutan-2-yl]carbamate

: 198904-31-3
atazanavir

Conditions

Conditions	Yield
In dichloromethane for 64h; Silica gel;	87%
silica gel In dichloromethane for 64h;	87%
In isopropyl alcohol at 90℃; for 12h;

: 162537-11-3
(S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid

: 1-[4-(pyridin-2-yl)phenyl]-4(S)-hydroxy-5(S)-2,5-diamino-6-phenyl-2-azahexane trihydrochloride

: 198904-31-3
atazanavir

Conditions

Conditions	Yield
With 4-methyl-morpholine; diisopropyl-carbodiimide In dichloromethane; isopropyl alcohol at -10 - 20℃; Product distribution / selectivity; Inert atmosphere;	84%
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In dichloromethane at 22 - 25℃; Reagent/catalyst; Large scale;	82.1%
With O-(1,2-dihydro-2-oxo-1-pyridyl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine 1.) CH2Cl2, 0 deg C, 20 min, 2.) CH2Cl2, overnight; Yield given. Multistep reaction;

: 162537-11-3
(S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid

: 437713-06-9
1-[4-(pyridin-2-yl)-phenyl]-4(S)-hydroxy-5(S)-2,5-diamino-6-phenyl-2-azahexane

: 198904-31-3
atazanavir

Conditions

Conditions	Yield
Stage #1: (S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid With thionyl chloride; triethylamine In dichloromethane at 42℃; for 3h; Stage #2: 1-[4-(pyridine-2-yl)phenyl]-(5S)-2,5-diamino-(4S)-hydroxy-6-phenyl-2-azahexane In dichloromethane at 20℃; Solvent; Temperature; Concentration;	74.2%

: 1-[4-(pyridin-2-yl)phenyl]-5(S)-2,5-bis{[N-(methoxycarbonyl)-L-tert-leucinyl]amino}-4-oxo-6-phenyl-2-azahexane

: 198904-31-3
atazanavir

Conditions

Conditions	Yield
With sodium tetrahydroborate In 2-methyltetrahydrofuran for 4h; Cooling with ice;	70%
With lithium tri-t-butoxyaluminum hydride In diethyl ether at 0℃; for 4h; diastereoselective reaction;	39 g

: 920757-34-2
1-(4-(pyridin-2-yl)benzyl)hydrazine

: 198904-31-3
atazanavir

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 14.43 g / 1-hydroxybenzotriazole; 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride; ethyldiisopropylamine / CH2Cl2 / 1.5 h / 20 °C 2: 25 percent / propan-2-ol / 24 h / Heating 3: HCl / tetrahydrofuran; H2O / 5 h / 50 °C 4: 95 percent / 1-hydroxybenzotriazole; 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride; ethyldiisopropylamine / CH2Cl2 View Scheme

Yield

Multi-step reaction with 4 steps
1: 14.43 g / 1-hydroxybenzotriazole; 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride; ethyldiisopropylamine / CH2Cl2 / 1.5 h / 20 °C
2: 25 percent / propan-2-ol / 24 h / Heating
3: HCl / tetrahydrofuran; H2O / 5 h / 50 °C
4: 95 percent / 1-hydroxybenzotriazole; 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride; ethyldiisopropylamine / CH2Cl2
View Scheme

: 857904-02-0
(S)-{2,2-dimethyl-1-[N'-(4-pyridin-2-yl-benzyl)-hydrazinocarbonyl]-propyl}-carbamic acid methyl ester

: 198904-31-3
atazanavir

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 25 percent / propan-2-ol / 24 h / Heating 2: HCl / tetrahydrofuran; H2O / 5 h / 50 °C 3: 95 percent / 1-hydroxybenzotriazole; 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride; ethyldiisopropylamine / CH2Cl2 View Scheme
Multi-step reaction with 2 steps 1.1: sodium iodide / acetonitrile / 0.25 h / 20 °C 1.2: 0.25 h / 20 °C 2.1: lithium tri-t-butoxyaluminum hydride / diethyl ether / 4 h / 0 °C View Scheme

Raw Materials

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Specification

The Atazanavir , with cas registry number of 198904-31-3, is a kind of categories of API; Inhibitors; All Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals. Its IUPAC name is called methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate . Its appearance is crystalline solid. Itt is used as a drug to treat infection of human immunodeficiency virus.

Physical properties about this chemical are: (1) ACD/LogP: 5.20 ; (2) # of Rule of 5 Violations: 4 ; (3) ACD/LogD (pH 5.5): 5.14 ; (4) ACD/LogD (pH 7.4): 5.2 ; (5) ACD/BCF (pH 5.5): 4599.86 ; (6) ACD/BCF (pH 7.4): 5235.96 ; (7) ACD/KOC (pH 5.5): 14024.21 ; (8) ACD/KOC (pH 7.4): 15963.56 ; (9) #H bond acceptors: 13 ; (10) #H bond donors: 5 ; (11) #Freely Rotating Bonds: 19 ; (12) Polar Surface Area: 125.06 Å² ; (13) Index of Refraction: 1.562 ; (14) Molar Refractivity: 194 cm³ ; (15) Molar Volume: 597.9 cm³ ; (16) Surface Tension: 47.9 dyne/cm ; (17) Density: 1.178 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES:O=C(OC)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc3ccc(c2ncccc2)cc3)C(C)(C)C;
(2)InChI:InChI=1/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1;
(3)InChIKey:AXRYRYVKAWYZBR-GASGPIRDBE