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CAS No.: | 270065-88-8 |
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Name: | (S)-3-AMINO-4-(4-CYANOPHENYL)BUTANOIC ACID HYDROCHLORIDE |
Molecular Structure: | |
Formula: | C11H13ClN2O2 |
Molecular Weight: | 240.69 |
Synonyms: | (3S)-3-Amino-4-(4-cyanophenyl)butanoic acid hydrochloride;(3S)-3-Amino-4-(4-cyanophenyl)butanoic acid hydrochloride (1:1);Benzenebutanoic acid, β-amino-4-cyano-, (betaS)-, hydrochloride (1:1);(S)-3-Amino-4-(4-cyano-phenyl)-butyric acid-HCl;TL8002172; |
Density: | 1.24 |
Boiling Point: | 411.4 °C at 760 mmHg |
Flash Point: | 202.6 °C |
PSA: | 87.11000 |
LogP: | 2.40508 |
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The (S)-3-Amino-4-(4-cyanophenyl)butanoic acid hydrochloride, with the CAS registry number 270065-88-8, is also known as Benzenebutanoic acid, β-amino-4-cyano-, (betaS)-, hydrochloride (1:1). It belongs to the product categories of 3-Amino-4-phenylbutanoic Acid Analogs; B-Amino. This chemical's molecular formula is C11H13ClN2O2 and molecular weight is 240.69. What's more, its systematic name is (3S)-3-amino-4-(4-cyanophenyl)butanoic acid hydrochloride.
Physical properties of (S)-3-Amino-4-(4-cyanophenyl)butanoic acid hydrochloride are: (1)ACD/LogP: 0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.73; (4)ACD/LogD (pH 7.4): -1.73; (5)ACD/BCF (pH 5.5): 1; (6)ACD/KOC (pH 5.5): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 53.33 Å2; (11)Flash Point: 202.6 °C; (12)Enthalpy of Vaporization: 70 kJ/mol; (13)Boiling Point: 411.4 °C at 760 mmHg; (14)Vapour Pressure: 1.65E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C(O)C[C@@H](N)Cc1ccc(C#N)cc1
(2)InChI: InChI=1S/C11H12N2O2.ClH/c12-7-9-3-1-8(2-4-9)5-10(13)6-11(14)15;/h1-4,10H,5-6,13H2,(H,14,15);1H/t10-;/m0./s1
(3)InChIKey: XQQBWUZSLDACSS-PPHPATTJSA-N