Boc-(S)-3-Amino-4-(3-fluorophenyl)butyric acid supplier

Name
BOC-(S)-3-AMINO-4-(3-FLUOROPHENYL)BUTYRIC ACID
EINECS
CAS No. 270596-51-5
Article Data2
CAS DataBase
Density 1.192 g/cm³
Solubility
Melting Point
Formula C₁₅H₂₀FNO₄
Boiling Point 443.3 °C at 760 mmHg
Molecular Weight 297.327
Flash Point 221.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms (3S)-3-[(tert-butoxycarbonyl)amino]-4-(3-fluorophenyl)butanoic acid;Boc-(S)-3-Amino-4-(3-fluoro-phenyl)-butyric acid;(S)-N-(tert-Butoxycarbonyl)-3-amino-4-(3-fluorophenyl)butyric acid;
PSA 75.63000
LogP 3.12710

Boc-(S)-3-Amino-4-(3-fluorophenyl)butyric acid Specification

The Boc-(S)-3-Amino-4-(3-fluorophenyl)butyric acid, with the CAS registry number 270596-51-5, has the systematic name of (3S)-3-[(tert-butoxycarbonyl)amino]-4-(3-fluorophenyl)butanoic acid. It belongs to the following product categories: 3-Amino-4-phenylbutyric Acid Analogs; 3-Amino-4-phenylbutanoic Acid Analogs; B-Amino. And the molecular formula of the chemical is C₁₅H₂₀FNO₄.

The characteristics of Boc-(S)-3-Amino-4-(3-fluorophenyl)butyric acid are as followings: (1)ACD/LogP: 3.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.96; (4)ACD/LogD (pH 7.4): 0.18; (5)ACD/BCF (pH 5.5): 9.06; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 73.43; (8)ACD/KOC (pH 7.4): 1.22; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 75.08 cm³; (15)Molar Volume: 249.3 cm³; (16)Polarizability: 29.76×10^-24cm³; (17)Surface Tension: 42.4 dyne/cm; (18)Density: 1.192 g/cm³; (19)Flash Point: 221.9 °C; (20)Enthalpy of Vaporization: 73.87 kJ/mol; (21)Boiling Point: 443.3 °C at 760 mmHg; (22)Vapour Pressure: 1.22E-08 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1cc(ccc1)C[C@H](NC(=O)OC(C)(C)C)CC(=O)O
(2)InChI: InChI=1/C15H20FNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-5-4-6-11(16)7-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
(3)InChIKey: ZKVPDNJRPDEQCZ-LBPRGKRZBC

Product Name

BOC-(S)-3-AMINO-4-(3-FLUOROPHENYL)BUTYRIC ACID

Boc-(S)-3-Amino-4-(3-fluorophenyl)butyric acid Specification

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