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Name |
Boc-(R)-3-Amino-3-(4-chlorophenyl)propionic acid |
EINECS | N/A |
CAS No. | 479064-93-2 | Density | 1.243 g/cm3 |
PSA | 75.63000 | LogP | 3.77140 |
Solubility | N/A | Melting Point |
N/A |
Formula | C14H18ClNO4 | Boiling Point | 453.9 °C at 760 mmHg |
Molecular Weight | 299.754 | Flash Point | 228.3 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
(3R)-3-[(tert-butoxycarbonyl)amino]-3-(4-chlorophenyl)propanoic acid;(R)-3-(Boc-amino)-3-(4-chlorophenyl)propionic acid;(R)-3-(tert-butoxycarbonylamino)-3-(4-chlorophenyl)propanoic acid;(R)-3-tert-Butoxycarbonylamino-3-(4-chloro-phenyl)-propionic acid;(R)-Boc-4-chloro-β-Phe-OH;Boc-(R)-3-Amino-3-(4-chloro-phenyl)-propionic acid;Boc-4-chloro-L-β-phenylalanine; |
Article Data | 1 |
The Boc-(R)-3-Amino-3-(4-chlorophenyl)propionic acid, with the CAS registry number 479064-93-2, has the systematic name of (3R)-3-[(tert-butoxycarbonyl)amino]-3-(4-chlorophenyl)propanoic acid. It belongs to the following product categories: 3-Amino-3-phenylpropionic Acid Analogs; 3-Amino-3-phenylpropanoic Acid Analogs; API intermediates; B-Amino. And the molecular formula of the chemical is C14H18ClNO4.
The characteristics of Boc-(R)-3-Amino-3-(4-chlorophenyl)propionic acid are as followings: (1)ACD/LogP: 3.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.92; (4)ACD/LogD (pH 7.4): 0.16; (5)ACD/BCF (pH 5.5): 7.86; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 61.28; (8)ACD/KOC (pH 7.4): 1.07; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 75.39 cm3; (15)Molar Volume: 240.9 cm3; (16)Polarizability: 29.88×10-24cm3; (17)Surface Tension: 45.7 dyne/cm; (18)Density: 1.243 g/cm3; (19)Flash Point: 228.3 °C; (20)Enthalpy of Vaporization: 75.17 kJ/mol; (21)Boiling Point: 453.9 °C at 760 mmHg; (22)Vapour Pressure: 4.99E-09 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1ccc(cc1)[C@H](NC(=O)OC(C)(C)C)CC(=O)O
(2)InChI: InChI=1/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
(3)InChIKey: ZPXVKCUGZBGIBW-LLVKDONJBV