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Basic Information
CAS No.: 275826-36-3
Name: (S)-3-Amino-3-(4-bromophenyl)propionic acid
Molecular Structure:
Molecular Structure of 275826-36-3 ((S)-3-Amino-3-(4-bromophenyl)propionic acid)
Formula: C9H10BrNO2
Molecular Weight: 244.088
Synonyms: (S)-b-Amino-b-(4-bromophenyl)propionic acid;
Density: 1.585 g/cm3
Boiling Point: 378.1 °C at 760 mmHg
Flash Point: 182.5 °C
Solubility: at 25 deg C (mg/L): 4746
PSA: 63.32000
LogP: 2.62390
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  • (S)-3-Amino-3-(4-bromophenyl)propionic acid

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Specification

The (S)-3-Amino-3-(4-bromophenyl)propionic acid, with CAS registry number 275826-36-3, belongs to the following product categories: (1)3-Amino-3-phenylpropanoic Acid Analogs; (2)B-Amino. Its systematic name and its IUPAC name are the same, which is (3S)-3-amino-3-(4-bromophenyl)propanoic acid.

Physical properties of (S)-3-Amino-3-(4-bromophenyl)propionic acid: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 29.54 Å2; (7)Index of Refraction: 1.607; (8)Molar Refractivity: 53.22 cm3; (9)Molar Volume: 153.9 cm3; (10)Polarizability: 21.1×10-24cm3; (11)Surface Tension: 57.2 dyne/cm; (12)Enthalpy of Vaporization: 66.03 kJ/mol; (13)Vapour Pressure: 2.17E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc(cc1)[C@@H](N)CC(=O)O
(2)InChI: InChI=1/C9H10BrNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
(3)InChIKey: RBOUYDUXPMAYMJ-QMMMGPOBBM
(4)Std. InChI: InChI=1S/C9H10BrNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
(5)Std. InChIKey: RBOUYDUXPMAYMJ-QMMMGPOBSA-N