Basic information
- Name:
Indinavir
- CAS No.:
150378-17-9
- Molecular Structure:
- Formula:
- C36H47N5O4
- Molecular Weight:
- 613.79
- Deleted CAS:
- 166746-42-5 |216884-06-9
- Synonyms:
- D-erythro-Pentonamide,2,3,5-trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-[2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-2-(phenylmethyl)-,[1(1S,2R),5(S)]-;Compound J;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)-;(2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-N-tert-butyl-4-(3-pyridylmethyl)piperazine-2-carboxamide;(1(1S,2R),5(S))-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-D-erythro-pentonamide;
- Density:
- 1.25 g/cm3
- Melting Point:
- 150-153 °C
- Boiling Point:
- 877.9 °C at 760 mmHg
- Flash Point:
- 484.7 °C
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History
Indinavir (150378-17-9) was approved by FDA on March 13, 1996. Indinavir was much more powerful than any prior antiretroviral drug. 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, with the CAS registry number 150378-17-9, is also known as (1(1S,2R),5(S))-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-D-erythro-pentonamide. This chemical's molecular formula is C36H47N5O4 and molecular weight is 613.79. What's more, its systematic name is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-N-tert-butyl-4-(3-pyridylmethyl)piperazine-2-carboxamide. Its classification codes are: (1)Anti-HIV agents; (2)Anti-Infective Agents; (3)Anti-Retroviral Agents; (4)Antiviral Agents; (5)Enzyme Inhibitors; (6)HIV Protease inhibitors; (7)Protease Inhibitors. It is a potent and specific HIV protease inhibitor that appears to have good oral bioavailability.
Physical properties of Indinavir are: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.06; (4)ACD/LogD (pH 7.4): 3.428; (5)ACD/BCF (pH 5.5): 101.439; (6)ACD/BCF (pH 7.4): 236.365; (7)ACD/KOC (pH 5.5): 743.122; (8)ACD/KOC (pH 7.4): 1731.56; (9)#H bond acceptors: 9; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 118.03 Å2; (13)Index of Refraction: 1.636; (14)Molar Refractivity: 176.133 cm3; (15)Molar Volume: 491.025 cm3; (16)Polarizability: 69.824×10-24cm3; (17)Surface Tension: 63.677 dyne/cm; (18)Density: 1.25 g/cm3; (19)Flash Point: 484.731 °C; (20)Enthalpy of Vaporization: 133.67 kJ/mol; (21)Boiling Point: 877.89 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5
(2)Std. InChI: InChI=1S/C36H47N5O4/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/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
(3)Std. InChIKey: CBVCZFGXHXORBI-PXQQMZJSSA-N