Product Name

  • Name

    Boc-(R)-3-Amino-4-(3,4-difluoro-phenyl)-butyric acid

  • EINECS
  • CAS No. 269396-59-0
  • Article Data1
  • CAS DataBase
  • Density 1.244 g/cm3
  • Solubility
  • Melting Point
  • Formula C15H19F2NO4
  • Boiling Point 448.556 °C at 760 mmHg
  • Molecular Weight 315.31
  • Flash Point 225.079 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 269396-59-0 (Boc-(R)-3-Amino-4-(3,4-difluoro-phenyl)-butyric acid)
  • Hazard Symbols
  • Synonyms Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-3,4-difluoro-, (betaR)-;(3R)-3-[(1,1-Dimethylethoxycarbonyl)amino]-4-(3,4-difluorophenyl); butanoic acid;
  • PSA 75.63000
  • LogP 3.26620

(3R)-3-[(tert-Butoxycarbonyl)amino]-4-(3,4-difluorophenyl)butanoic acid Specification

The Boc-(R)-3-Amino-4-(3,4-difluoro-phenyl)-butyric acid, with the CAS registry number 269396-59-0, is also known as Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-3,4-difluoro-, (betaR)-. 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 (3R)-3-[(tert-butoxycarbonyl)amino]-4-(3,4-difluorophenyl)butanoic acid. It is irritant.

Physical properties of Boc-(R)-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-/m1/s1
(3)InChIKey: XZGBRONJONQTTA-SNVBAGLBSA-N

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