CAS No.125464-42-8,SACLOFEN Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	125464-42-8
Name:	SACLOFEN
Article Data:	1

Formula:	C₉H₁₂ClNO₃S
Molecular Weight:	249.718
Synonyms:	Saclofen;3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid;Benzeneethanesulfonic acid, β-(aminomethyl)-4-chloro-;
Density:	1.437 g/cm³
Melting Point:	310-315℃ (decomposition)
Solubility:	0.1 M NaOH: 20 mg/mL
Appearance:	White Crystalline Solid
PSA:	88.77000
LogP:	3.05120

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Specification

The Benzeneethanesulfonicacid, b-(aminomethyl)-4-chloro-, with the CAS registry number 125464-42-8, has the systematic name and IUPAC name of 3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid. It is a kind of white solid, and belongs to the product categories of GABA/Glycine receptor and GABA. And the molecular formula of the chemical is C₉H₁₂ClNO₃S.

The characteristics of Benzeneethanesulfonicacid, b-(aminomethyl)-4-chloro- are as followings: (1)ACD/LogP: 0.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.48; (4)ACD/LogD (pH 7.4): -2.48; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 54.99 Å²; (13)Index of Refraction: 1.6; (14)Molar Refractivity: 59.42 cm³; (15)Molar Volume: 173.6 cm³; (16)Polarizability: 23.55×10^-24cm³; (17)Surface Tension: 61.8 dyne/cm; (18)Density: 1.437 g/cm³.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1ccc(cc1)C(CN)CS(=O)(=O)O
(2)InChI: InChI=1/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14)
(3)InChIKey: JYLNVJYYQQXNEK-UHFFFAOYAS