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PHA 665752

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PHA 665752

EINECS N/A
CAS No. 477575-56-7 Density 1.404 g/cm3
PSA 110.96000 LogP 7.19990
Solubility N/A Melting Point N/A
Formula C32H34Cl2N4O4S Boiling Point 890.17 °C at 760 mmHg
Molecular Weight 641.618 Flash Point 492.157 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 477575-56-7 ((2R)-1-[[5-[(Z)-[5-[[(2,6-Dichlorophenyl)methyl]sulfonyl]-1,2-dihydro-2-oxo-3h-indol-3-ylidene]methyl]-2,4-dimethyl-1h-pyrrol-3-yl]carbonyl]-2-(1-pyrrolidinylmethyl)pyrrolidine) Hazard Symbols N/A
Synonyms

(3Z)-5-[(2,6-Dichlorobenzyl)sulfonyl]-3-[(3,5-dimethyl-4-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one;

 

PHA 665752 Specification

The (2R)-1-[[5-[(Z)-[5-[[(2,6-Dichlorophenyl)methyl]sulfonyl]-1,2-dihydro-2-oxo-3h-indol-3-ylidene]methyl]-2,4-dimethyl-1h-pyrrol-3-yl]carbonyl]-2-(1-pyrrolidinylmethyl)pyrrolidine, with the CAS registry number 477575-56-7, is also known as (3Z)-5-[(2,6-Dichlorobenzyl)sulfonyl]-3-[(3,5-dimethyl-4-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one. This chemical's molecular formula is C32H34Cl2N4O4S and molecular weight is 641.6078. What's more, it should be stored at temp of +4 °C.

Physical properties about (2R)-1-[[5-[(Z)-[5-[[(2,6-Dichlorophenyl)methyl]sulfonyl]-1,2-dihydro-2-oxo-3h-indol-3-ylidene]methyl]-2,4-dimethyl-1h-pyrrol-3-yl]carbonyl]-2-(1-pyrrolidinylmethyl)pyrrolidine are: (1)ACD/LogP: 4.32; (2)#of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 3; (8)ACD/KOC (pH 7.4): 16; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 110.96 Å2; (13)Index of Refraction: 1.656; (14)Molar Refractivity: 167.815 cm3; (15)Molar Volume: 456.854 cm3; (16)Polarizability: 66.527×10-24 cm3; (17)Surface Tension: 62.282 dyne/cm; (18)Density: 1.404 g/cm3; (19)Flash Point: 492.157 °C; (20)Enthalpy of Vaporization: 129.413 kJ/mol; (21)Boiling Point: 890.17 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1cccc(Cl)c1CS(=O)(=O)c2ccc3c(c2)/C(C(=O)N3)=C/c4c(c(c(n4)C)C(=O)N5CCC[C@@H]5CN6CCCC6)C
(2) InChI: InChI=1/C32H34Cl2N4O4S/c1-19-29(35-20(2)30(19)32(40)38-14-6-7-21(38)17-37-12-3-4-13-37)16-24-23-15-22(10-11-28(23)36-31(24)39)43(41,42)18-25-26(33)8-5-9-27(25)34/h5,8-11,15-16,21,35H,3-4,6-7,12-14,17-18H2,1-2H3,(H,36,39)/b24-16-/t21-/m1/s1
(3) InChIKey: OYONTEXKYJZFHA-SSHUPFPWBV

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