CAS No.697761-98-1,(S)-6-(3-CHLORO-2-FLUOROBENZYL)-1-(1-HYDROXY-3-METHYLBUTAN-2-YL)-7-METHOXY-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	697761-98-1
Name:	(S)-6-(3-CHLORO-2-FLUOROBENZYL)-1-(1-HYDROXY-3-METHYLBUTAN-2-YL)-7-METHOXY-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID
Article Data:	15

Formula:	C₂₃H₂₃ClFNO₅
Molecular Weight:	447.88
Synonyms:	Elvitegravir;GS-9137，JTK-303;
EINECS:	1592732-453-0
Density:	1.357 g/cm³
Melting Point:	93-96°C
Boiling Point:	623.6 °C at 760 mmHg
Flash Point:	330.9 °C
PSA:	88.76000
LogP:	4.28100

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Specification

This chemical is called Elvitegravir, and its systematic name is 3-Quinolinecarboxylic acid, 6-((3-chloro-2-fluorophenyl)methyl)-1,4-dihydro-1-((1S)-1-(hydroxymethyl)-2-methylpropyl)-7-methoxy-4-oxo-. With the molecular formula of C₂₃H₂₃ClFNO₅, its molecular weight is 447.88. The CAS registry number of this chemical is 697761-98-1. Additionally, its classification code is Treatment of HIV-1 infections.

Other characteristics of the Elvitegravir can be summarised as followings: (1)ACD/LogP: 4.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.7; (4)ACD/LogD (pH 7.4): 1.95; (5)ACD/BCF (pH 5.5): 275.77; (6)ACD/BCF (pH 7.4): 4.86; (7)ACD/KOC (pH 5.5): 1319.21; (8)ACD/KOC (pH 7.4): 23.24; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 65.07 Å²; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 113.33 cm³; (15)Molar Volume: 329.9 cm³; (16)Polarizability: 44.93×10^-24cm³; (17)Surface Tension: 55 dyne/cm; (18)Density: 1.357 g/cm³; (19)Flash Point: 330.9 °C; (20)Enthalpy of Vaporization: 97.09 kJ/mol; (21)Boiling Point: 623.6 °C at 760 mmHg; (22)Vapour Pressure: 2.06E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: Clc1cccc(c1F)Cc3c(OC)cc2c(C(=O)\C(=C/N2[C@H](CO)C(C)C)C(=O)O)c3
2.InChI: InChI=1/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1
3.InChIKey: JUZYLCPPVHEVSV-LJQANCHMBZ