Boc-(S)-3-Amino-3-(4-chlorophenyl)propionic acid supplier

Name
Boc-(S)-3-Amino-3-(4-chlorophenyl)propionic acid
EINECS
CAS No. 479064-90-9
Density 1.243 g/cm³
Solubility
Melting Point
Formula C₁₄H₁₈ClNO₄
Boiling Point 453.9 °C at 760 mmHg
Molecular Weight 299.754
Flash Point 228.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms (3S)-3-[(tert-butoxycarbonyl)amino]-3-(4-chlorophenyl)propanoic acid;(S)-3-(Boc-amino)-3-(4-chlorophenyl)propionic acid;(S)-Boc-4-chloro-β-Phe-OH;Boc-(S)-3-Amino-3-(4-chloro-phenyl)-propionic acid;Boc-4-chloro-D-β-phenylalanine;
PSA 75.63000
LogP 3.77140

Boc-(S)-3-Amino-3-(4-chlorophenyl)propionic acid Specification

The Boc-(S)-3-Amino-3-(4-chlorophenyl)propionic acid, with the CAS registry number 479064-90-9, has the systematic name of (3S)-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-(S)-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-/m0/s1
(3)InChIKey: ZPXVKCUGZBGIBW-NSHDSACABM

Product Name

Boc-(S)-3-Amino-3-(4-chlorophenyl)propionic acid

Boc-(S)-3-Amino-3-(4-chlorophenyl)propionic acid Specification

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