Boc-(R)-3-Amino-3-(3-fluorophenyl)propionic acid supplier

Name
(R)-3-(M-FLUOROPHENYL)-BETA-ALANINE
EINECS
CAS No. 500789-04-8
Article Data2
CAS DataBase
Density 1.214 g/cm³
Solubility
Melting Point
Formula C₁₄H₁₈FNO₄
Boiling Point 422.1 °C at 760 mmHg
Molecular Weight 283.3
Flash Point 209.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Boc-(R)-3-Amino-3-(3-fluorophenyl)propionic acid;(R)-3-(m-Fluorophenyl)-beta-alanine;(R)-3-tert-Butoxycarbonylamino-3-(3-fluoro-phenyl)-propionic acid;
PSA 75.63000
LogP 3.25710

Boc-(R)-3-Amino-3-(3-fluorophenyl)propionic acid Specification

The IUPAC name of Boc-(R)-3-Amino-3-(3-fluorophenyl)propionic acid is (3R)-3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid. With the CAS registry number 500789-04-8, it is also named as (R)-3-tert-Butoxycarbonylamino-3-(3-fluoro-phenyl)-propionic acid. In addition, its molecular formula is C₁₄H₁₈FNO₄ and molecular weight is 283.29.

The other characteristics of Boc-(R)-3-Amino-3-(3-fluorophenyl)propionic acid can be summarized as: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.37; (4)ACD/LogD (pH 7.4): -0.39; (5)ACD/BCF (pH 5.5): 2.96; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 30.23; (8)ACD/KOC (pH 7.4): 1; (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: 1.516; (14)Molar Refractivity: 70.49 cm³; (15)Molar Volume: 233.2 cm³; (16)Polarizability: 27.94×10^-24cm³; (17)Surface Tension: 43.2 dyne/cm; (18)Density: 1.214 g/cm³; (19)Flash Point: 209.1 °C; (20)Enthalpy of Vaporization: 71.29 kJ/mol; (21)Boiling Point: 422.1 °C at 760 mmHg; (22)Vapour Pressure: 7.03E-08 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Fc1cc(ccc1)[C@H](NC(=O)OC(C)(C)C)CC(=O)O
(2)InChI: InChI=1/C14H18FNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
(3)InChIKey: IQPQPXUDXQDVMK-LLVKDONJBP
(4)Std. InChI: InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
(5)Std. InChIKey: IQPQPXUDXQDVMK-LLVKDONJSA-N

Product Name

(R)-3-(M-FLUOROPHENYL)-BETA-ALANINE

Boc-(R)-3-Amino-3-(3-fluorophenyl)propionic acid Specification

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