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878011-67-7

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Basic Information
CAS No.: 878011-67-7
Name: (S)-3-AMINO-4-(4-METHOXYPHENYL)BUTANOIC ACID
Molecular Structure:
Molecular Structure of 878011-67-7 ((S)-3-AMINO-4-(4-METHOXYPHENYL)BUTANOIC ACID)
Formula: C11H15NO3
Molecular Weight: 209.245
Synonyms: benzenebutanoic acid, β-amino-4-methoxy-, (betaS)-;(S)-3-Amino-4-(4-methoxyphenyl)butanoic acid;
Density: 1.175 g/cm3
Boiling Point: 371 °C at 760 mmHg
Flash Point: 178.2 °C
PSA: 72.55000
LogP: 1.74000
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Specification

The (S)-3-Amino-4-(4-methoxyphenyl)butanoic acid, with the CAS registry number 878011-67-7, has the systematic name of benzenebutanoic acid, β-amino-4-methoxy-, (betaS)-. It belongs to the product category of API intermediates. And the molecular formula of the chemical is C11H15NO3.

The characteristics of (S)-3-Amino-4-(4-methoxyphenyl)butanoic acid are as followings: (1)ACD/LogP: 1.25; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 72.55 Å2; (11)Index of Refraction: 1.551; (12)Molar Refractivity: 56.8 cm3; (13)Molar Volume: 177.9 cm3; (14)Polarizability: 22.51×10-24cm3; (15)Surface Tension: 47.9 dyne/cm; (16)Density: 1.175 g/cm3; (17)Flash Point: 178.2 °C; (18)Enthalpy of Vaporization: 65.19 kJ/mol; (19)Boiling Point: 371 °C at 760 mmHg; (20)Vapour Pressure: 3.69E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: COc1ccc(cc1)C[C@@H](CC(=O)O)N
(2)InChI: InChI=1/C11H15NO3/c1-15-10-4-2-8(3-5-10)6-9(12)7-11(13)14/h2-5,9H,6-7,12H2,1H3,(H,13,14)/t9-/m0/s1
(3)InChIKey: GQFFGGKZIKRIFE-VIFPVBQEBU