CAS No.17612-90-7,S-BENZOYLCYSTEAMINE HYDROCHLORIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	17612-90-7
Name:	S-BENZOYLCYSTEAMINE HYDROCHLORIDE
Article Data:	3

Formula:	C₉H₁₂ClNOS
Molecular Weight:	217.72
Synonyms:	Benzenecarbothioicacid, S-(2-aminoethyl) ester, hydrochloride (9CI);Benzoic acid, thio-,S-(2-aminoethyl) ester hydrochloride (8CI);Ethanethiol, 2-amino-, benzoate(ester), hydrochloride (8CI);
Boiling Point:	282.3 °C at 760 mmHg
Flash Point:	124.5 °C
PSA:	68.39000
LogP:	3.02100

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Specification

The Benzenecarbothioicacid, S-(2-aminoethyl) ester, hydrochloride (1:1), with the CAS registry number 17612-90-7, is also known as Benzoic acid, thio-, S-2-aminoethyl ester, hydrochloride. This chemical's molecular formula is C₉H₁₂ClNOS and molecular weight is 217.72. What's more, its IUPAC name is 2-Benzoylsulfanylethylazanium chloride. In addition, this chemical's classification code is Drug / Therapeutic Agent.

Physical properties about Benzenecarbothioicacid, S-(2-aminoethyl) ester, hydrochloride (1:1) are: (1)ACD/LogP: 1.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.89; (4)ACD/LogD (pH 7.4): 0.8; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.48; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 26.23; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 42.37 Å²; (13)Flash Point: 124.5 °C; (14)Enthalpy of Vaporization: 52.11 kJ/mol; (15)Boiling Point: 282.3 °C at 760 mmHg; (16)Vapour Pressure: 0.00339 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [Cl-].O=C(SCC[NH3+])c1ccccc1
(2) InChI: InChI=1/C9H11NOS.ClH/c10-6-7-12-9(11)8-4-2-1-3-5-8;/h1-5H,6-7,10H2;1H
(3) InChIKey: ZGDMMDVDODBJGR-UHFFFAOYAY

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LDLo	intraperitoneal	350mg/kg (350mg/kg)		Journal of Pharmaceutical Sciences. Vol. 51, Pg. 168, 1962.