CAS No.136817-59-9,DELAVIRDINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	136817-59-9
Name:	DELAVIRDINE
Article Data:	2

Formula:	C₂₂H₂₈N₆O₃S
Molecular Weight:	456.569
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;
Density:	1.388 g/cm³
Melting Point:	226-228 °C
Boiling Point:	732 °C at 760 mmHg
Flash Point:	396.5 °C
Solubility:	30g/L(temperature not stated)
PSA:	118.81000
LogP:	3.94680

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Specification

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