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(R)-3-amino-4-(3-benzothienyl)-butyric acid-hcl

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Name

(R)-3-amino-4-(3-benzothienyl)-butyric acid-hcl

EINECS N/A
CAS No. 269398-95-0 Density 1.325
PSA 91.56000 LogP 3.74810
Solubility N/A Melting Point N/A
Formula C12H14ClNO2S Boiling Point 456.7 °C at 760 mmHg
Molecular Weight 271.76 Flash Point 230 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 269398-95-0 ((R)-3-AMINO-4-(3-BENZOTHIENYL)BUTANOIC ACID HYDROCHLORIDE) Hazard Symbols N/A
Synonyms

(3R)-3-Amino-4-(1-benzothiophen-2-yl)butanoic acid hydrochloride;(3R)-3-Amino-4-(1-benzothiophen-2-yl)butanoic acid hydrochloride (1:1);Benzo[b]thiophene-2-butanoic acid, β-amino-, (betaR)-, hydrochloride (1:1);(R)-3-Amino-4-(3-benzothienyl)-butyric acid-HCl;

 

(R)-3-amino-4-(3-benzothienyl)-butyric acid-hcl Specification

The (R)-3-Amino-4-(3-benzothienyl)butanoic acid hydrochloride, with the CAS registry number 269398-95-0, is also known as (3R)-3-Amino-4-(1-benzothiophen-2-yl)butanoic acid hydrochloride (1:1). It belongs to the product categories of 3-Amino-4-phenylbutanoic Acid Analogs; B-Amino. This chemical's molecular formula is C12H14ClNO2S and molecular weight is 271.76. What's more, its systematic name is Benzo[b]thiophene-2-butanoic acid, beta-amino-, (betaR)-, hydrochloride (1:1).

Physical properties of (R)-3-Amino-4-(3-benzothienyl)butanoic acid hydrochloride are: (1)ACD/LogP: 3.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.99; (4)#H bond acceptors: 3; (5)#H bond donors: 3; (6)#Freely Rotating Bonds: 5; (7)Polar Surface Area: 91.56 Å2; (8)Flash Point: 230 °C; (9)Enthalpy of Vaporization: 75.52 kJ/mol; (10)Boiling Point: 456.7 °C at 760 mmHg; (11)Vapour Pressure: 3.91E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.OC(=O)C[C@@H](N)Cc1cc2ccccc2s1
(2)InChI: InChI=1S/C12H13NO2S.ClH/c13-9(7-12(14)15)6-10-5-8-3-1-2-4-11(8)16-10;/h1-5,9H,6-7,13H2,(H,14,15);1H/t9-;/m0./s1
(3)InChIKey: OHTDADYLZRAWOD-FVGYRXGTSA-N

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