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Name |
Delavirdine |
EINECS | N/A |
CAS No. | 136817-59-9 | Density | 1.388 g/cm3 |
PSA | 118.81000 | LogP | 3.94680 |
Solubility | 30g/L(temperature not stated) | Melting Point |
226-228 °C |
Formula | C22H28N6O3S | Boiling Point | 732 °C at 760 mmHg |
Molecular Weight | 456.569 | Flash Point | 396.5 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Piperazine,1-[3-[(1-methylethyl)amino]-2-pyridinyl]-4-[[5-[(methylsulfonyl)amino]-1H-indol-2-yl]carbonyl]-(9CI);1-[3-(Isopropylamino)-2-pyridyl]-4-[(5-methanesulfonamidoindol-2-yl)carbonyl]piperazine;2-[4-(5-Methanesulfonamido-1H-indol-2-ylcarbonyl)-1-piperazinyl]-N-(1-methylethyl)-3-pyridinamine;BHAP-U 90152;Delavirdine;U 90152; |
Article Data | 2 |
The Delavirdine is an organic compound with the formula C22H28N6O3S. The IUPAC name of this chemical is N-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide. With the CAS registry number 136817-59-9, it is also named as 1-(5-Methanesulfonamido-1H-indol-2-ylcarbonyl)-4-[3-(1-methylethylamino)pyridinyl]piperazine. The product's categories are Anti-viral Compounds; API; Anti-virals; Inhibitors; Intermediates & Fine Chemicals; Non-nucleoside Reverse Transcriptase; Pharmaceuticals. Besides, it is the antiviral. Besides, it is a non-nucleoside reverse transcriptase inhibitor. It is used as part of highly active antiretroviral therapy (HAART) for the treatment of human immunodeficiency virus (HIV) type 1. It is presented as the mesylate.
Physical properties about Delavirdine are: (1)ACD/LogP: -0.84; (2)ACD/LogD (pH 5.5): -3.33; (3)ACD/LogD (pH 7.4): -2.6; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 9; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 90.37 Å2; (12)Index of Refraction: 1.68; (13)Molar Refractivity: 124.34 cm3; (14)Molar Volume: 328.7 cm3; (15)Polarizability: 49.29×10-24cm3; (16)Surface Tension: 72.3 dyne/cm; (17)Density: 1.388 g/cm3; (18)Flash Point: 396.5 °C; (19)Enthalpy of Vaporization: 106.84 kJ/mol; (20)Boiling Point: 732 °C at 760 mmHg; (21)Vapour Pressure: 2.74E-21 mmHg at 25°C.
Preparation: this chemical can be prepared by compound (I) and compounds (II). This reaction will need reagent THF and 1,1 '- carbonyldiimidazole microphone.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(Nc1cc2cc(nc2cc1)C(=O)N4CCN(c3ncccc3NC(C)C)CC4)C
(2)InChI: InChI=1/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3
(3)InChIKey: WHBIGIKBNXZKFE-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3
(5)Std. InChIKey: WHBIGIKBNXZKFE-UHFFFAOYSA-N