CAS No.157810-81-6,Indinavir sulfate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	157810-81-6
Name:	Indinavir sulfate

Formula:	C₃₆H₄₇N₅O₄^.H₂SO₄
Molecular Weight:	711.87
Synonyms:	(alphaR,gammaS,2S)-alpha-Benzyl-2-(tert-butylcarbamoyl)-gamma-hydroxy-N-((1S,2R)-2-hydroxy-1-indanyl)-4-(3-pyridylmethyl)-1-piperazinevaleramide sulfate (1:1) (salt);D-erythro-Pentonamide,2,3,5-trideoxy-N-[(1S,- 2R)-2,3-dihydro-2-hydroxy-1H-inden-1- yl]-5-[(2S)-2-[[(1,1-dimethylethyl)amino]- carbonyl]-4-(3-pyridinylmethyl)-1- piperazinyl]-2-(phenylmethyl)-,sulfate (1:1) (salt);Indinavir Sulfate(Anti-AIDS);MK639;
EINECS:	207-586-9
Melting Point:	150-153 °C (dec)
Boiling Point:	877.9 °C at 760 mmHg
Flash Point:	484.7 °C
Solubility:	>100g/L(temperature not stated)
Appearance:	Crystalline solid
PSA:	201.01000
LogP:	3.95250

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History

The Food and Drug Administration (FDA) approved indinavir March 13, 1996, making it the eighth approved antiretroviral. Indinavir was much more powerful than any prior antiretroviral drug; using it with dual NRTIs set the standard for treatment of HIV/AIDS and raised the bar on design and introduction of subsequent antiretroviral drugs. Protease inhibitors changed the very nature of the AIDS epidemic from one of a terminal illness to a somewhat manageable one. Increasingly, it is being replaced by newer drugs that are more convenient to take and less likely to promote resistant virus, such as lopinavir or atazanavir.

Specification

The Indinavir sulfate is an organic compound with the formula C₃₆H₄₇N₅O₄^.H₂SO₄. The IUPAC name of this chemical is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide; sulfuric acid. With the CAS registry number 157810-81-6, it is also named as cannot calculate. The product's categories are Active Pharmaceutical Ingredients; Anti-viral Compounds; Anti-virals; Inhibitors; Intermediates & Fine Chemicals; Non-nucleoside Reverse Transcriptase; Pharmaceuticals; Indinavir. Besides, it is a protease inhibitor used as a component of highly active antiretroviral therapy (HAART) to treat HIV infection and AIDS.

Physical properties about Indinavir sulfate are: (1)ACD/LogP: 2.876; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.79; (4)ACD/LogD (pH 7.4): -2.63; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 9; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 78.45 Å²; (13)Flash Point: 484.7 °C; (14)Enthalpy of Vaporization: 133.67 kJ/mol; (15)Boiling Point: 877.9 °C at 760 mmHg; (16)Vapour Pressure: 5.56E-33 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)InChI=1S/C36H47N5O4.H2O4S/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43;1-5(2,3)4/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);(H2,1,2,3,4)/t28?,29-,31-,32+,33-;/m0./s1;
(2)InChIKey=NUBQKPWHXMGDLP-MWKASFQPSA-N;
(3)SmilesCC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](CC(Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5.OS(=O)(=O)O;

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD50	intraperitoneal	> 640mg/kg (640mg/kg)	GASTROINTESTINAL: NAUSEA OR VOMITING	Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 39, Pg. 2167, 1997.
dog	LD50	oral	> 640mg/kg (640mg/kg)	GASTROINTESTINAL: NAUSEA OR VOMITING	Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 39, Pg. 2167, 1997.
mouse	LD50	intraperitoneal	> 5gm/kg (5000mg/kg)		Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 39, Pg. 2167, 1997.
mouse	LD50	oral	> 5gm/kg (5000mg/kg)		Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 39, Pg. 2167, 1997.
rat	LD50	intraperitoneal	> 5gm/kg (5000mg/kg)		Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 39, Pg. 2167, 1997.
rat	LD50	oral	> 5gm/kg (5000mg/kg)		Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 39, Pg. 2167, 1997.