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179545-77-8

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Basic Information
CAS No.: 179545-77-8
Name: Tanomastat
Article Data: 1
Molecular Structure:
Molecular Structure of 179545-77-8 (Tanomastat)
Formula: C23H19ClO3S
Molecular Weight: 410.921
Synonyms: [1,1'-Biphenyl]-4-butanoicacid, 4'-chloro-g-oxo-a-[(phenylthio)methyl]-, (S)-;(S)-4'-Chloro-g-oxo-a-[(phenylthio)methyl][1,1'-biphenyl]-4-butanoicacid;BAY 12-9566;BAY 129566;Tanomastat;
Density: 1.33g/cm3
Melting Point: 110-110.5°C
Boiling Point: 620.1°C at 760mmHg
Flash Point: 328.8°C
PSA: 79.67000
LogP: 6.07290
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Specification

The cas register number of Tanomastat is 179545-77-8. It also can be called as (S)-4'-Chloro-gamma-oxo-alpha-((phenylthio)methyl)(1,1'-biphenyl)-4-butanoic acid and the Systematic name about this chemical is 4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid.  It is used as an angiogenesis inhibitor.

Physical properties about Tanomastat are: (1)ACD/LogP: 6.36; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.86; (4)ACD/LogD (pH 7.4): 3.13; (5)ACD/BCF (pH 5.5): 1277.64; (6)ACD/BCF (pH 7.4): 23.67; (7)ACD/KOC (pH 5.5): 2184.31; (8)ACD/KOC (pH 7.4): 40.46; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 68.67Å2; (13)Index of Refraction: 1.662; (14)Molar Refractivity: 113.9 cm3; (15)Molar Volume: 307.6 cm3; (16)Surface Tension: 62.3 dyne/cm; (17)Density: 1.33 g/cm3; (18)Flash Point: 328.8 °C; (19)Enthalpy of Vaporization: 96.62 kJ/mol; (20)Boiling Point: 620.1 °C at 760 mmHg; (21)Vapour Pressure: 3.07E-16 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1.SMILES: Clc3ccc(c2ccc(C(=O)CC(C(=O)O)CSc1ccccc1)cc2)cc3
2.InChI: InChI=1/C23H19ClO3S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-28-21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)
3.InChIKey: JXAGDPXECXQWBC-UHFFFAOYAC
4.Std. InChI: InChI=1S/C23H19ClO3S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-28-21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)