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Boc-(S)-3-Amino-4-(3,4-difluorophenyl)butyric acid

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Name

Boc-(S)-3-Amino-4-(3,4-difluorophenyl)butyric acid

EINECS N/A
CAS No. 270063-54-2 Density 1.244 g/cm3
PSA 89.62000 LogP 2.89240
Solubility N/A Melting Point N/A
Formula C15H19F2NO4 Boiling Point 448.556 °C at 760 mmHg
Molecular Weight 315.317 Flash Point 225.079 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 270063-54-2 (BOC-(S)-3-AMINO-4-(3,4-DIFLUORO-PHENYL)-BUTYRIC ACID) Hazard Symbols N/A
Synonyms

Benzenebutanoic acid, beta-[[(1,1-dimethylethoxy)carbonyl]amino]-3,4-difluoro-,(betaS)-;(3S)-3-[(tert-Butoxycarbonyl)amino]-4-(3,4-difluorophenyl)butanoic acid;

 

Boc-(S)-3-Amino-4-(3,4-difluorophenyl)butyric acid Specification

The Boc-(S)-3-Amino-4-(3,4-difluoro-phenyl)-butyric acid, with the CAS registry number 270063-54-2, is also known as Benzenebutanoic acid, beta-[[(1,1-dimethylethoxy)carbonyl]amino]-3,4-difluoro-,(betaS)-. It belongs to the product categories of 3-Amino-4-phenylbutanoic Acid Analogs; B-Amino. This chemical's molecular formula is C15H19F2NO4 and molecular weight is 315.31. What's more, its systematic name is (3S)-3-[(tert-butoxycarbonyl)amino]-4-(3,4-difluorophenyl)butanoic acid. It is irritant.

Physical properties of Boc-(S)-3-Amino-4-(3,4-difluoro-phenyl)-butyric acid are: (1)ACD/LogP: 3.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.88; (4)ACD/LogD (pH 7.4): 0.11; (5)ACD/BCF (pH 5.5): 7.67; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 63.39; (8)ACD/KOC (pH 7.4): 1.07; (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: 1.503; (14)Molar Refractivity: 75.07 cm3; (15)Molar Volume: 253.5 cm3; (16)Surface Tension: 41.4 dyne/cm; (17)Density: 1.243 g/cm3; (18)Flash Point: 225.1 °C; (19)Enthalpy of Vaporization: 74.52 kJ/mol; (20)Boiling Point: 448.6 °C at 760 mmHg; (21)Vapour Pressure: 7.86E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1F)C[C@H](NC(=O)OC(C)(C)C)CC(=O)O
(2)InChI: InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(21)18-10(8-13(19)20)6-9-4-5-11(16)12(17)7-9/h4-5,7,10H,6,8H2,1-3H3,(H,18,21)(H,19,20)/t10-/m0/s1
(3)InChIKey: XZGBRONJONQTTA-JTQLQIEISA-N

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