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| CAS No.: | 275826-34-1 |
|---|---|
| Name: | (S)-3-AMINO-3-(2-BROMO-PHENYL)-PROPIONIC ACID |
| Molecular Structure: | |
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| Formula: | C9H10BrNO2 |
| Molecular Weight: | 244.09 |
| Synonyms: | (S)-beta-2-Bromophenylalanine;Benzenepropanoic acid, beta-amino-2-bromo-, (S)-;H-b-Phe(2-Br)-OH; |
| Density: | 1.585 g/cm3 |
| Boiling Point: | 366.834 °C at 760 mmHg |
| Flash Point: | 175.655 °C |
| PSA: | 63.32000 |
| LogP: | 2.62390 |
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Specification
The (S)-3-Amino-3-(2-bromophenyl)propanoicacid, with the CAS registry number 275826-34-1, is also known as (S)-beta-2-Bromophenylalanine. It belongs to the product categories of 3-Amino-3-phenylpropionic Acid Analogs; B-Amino. This chemical's molecular formula is C9H10BrNO2 and molecular weight is 244.09. What's more, its systematic name is (3S)-3-amino-3-(2-bromophenyl)propanoic acid.
Physical properties of (S)-3-Amino-3-(2-bromophenyl)propanoicacid are: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.81; (4)ACD/LogD (pH 7.4): -0.83; (5)ACD/BCF (pH 5.5): 1 ; (6)ACD/KOC (pH 5.5): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 29.54 Å2; (11)Index of Refraction: 1.607; (12)Molar Refractivity: 53.22 cm3; (13)Molar Volume: 153.9 cm3; (14)Surface Tension: 57.2 dyne/cm; (15)Density: 1.585 g/cm3; (16)Flash Point: 175.7 °C; (17)Enthalpy of Vaporization: 64.71 kJ/mol; (18)Boiling Point: 366.8 °C at 760 mmHg; (19)Vapour Pressure: 5E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccccc1[C@@H](N)CC(=O)O
(2)InChI: InChI=1S/C9H10BrNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
(3)InChIKey: OETRFEPZCAGEMK-QMMMGPOBSA-N