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Boc-4-chloro-D-phenylalanine

  • Name Boc-4-chloro-D-phenylalanine
  • EINECSN/A
  • CAS No. 57292-44-1
  • Density1.245 g/cm3
  • PSA75.63000
  • LogP3.25130
  • SolubilityN/A
  • Melting Point108 °C
  • FormulaC14H18ClNO4
  • Boiling Point452.5 °C at 760 mmHg
  • Molecular Weight299.754
  • Flash Point227.5 °C
  • Transport InformationN/A
  • Appearancewhite powder
  • Safety24/25
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 57292-44-1 (BOC-D-4-Chlorophe)
  • Hazard SymbolsIrritantXi
  • SynonymsIrritantXi
  • Article Data22

Boc-4-chloro-D-phenylalanine Specification

The IUPAC name of Boc-D-4-Chlorophenylalanine is (2S)-3-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid. With the CAS registry number 57292-44-1, it is also named as tert-Butoxycarbonyl-D-4-chlorophenylalanine. The product's categories are Amino Acids; Phenylalanine Analogs and other Aromatic Alpha Amino Acids; Phenylalanine [Phe, F]; Unusual Amino Acids; Boc-Amino Acid Series; A-Amino. Besides, it is white powder, which should be stored in sealed containers in cool and dry place. And you should ensure that the workplaces have good ventilated or exhaust device. In addition, when you are using this chemical, please avoid contact with skin and eyes.

The other characteristics of Boc-D-4-Chlorophenylalanine can be summarized as: (1)ACD/LogP: 3.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.44; (4)ACD/LogD (pH 7.4): -0.01; (5)ACD/BCF (pH 5.5): 2.27; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 15.68; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6 ; (12)Index of Refraction: 1.538; (13)Molar Refractivity: 75.35 cm3; (14)Molar Volume: 240.5 cm3; (15)Surface Tension: 45.6 dyne/cm; (16)Density: 1.245 g/cm3; (17)Flash Point: 227.5 °C; (18)Melting point: 108 °C; (19)alpha: -24 °(c=1,EtOH); (20)Enthalpy of Vaporization: 75 kJ/mol; (21)Boiling Point: 452.5 °C at 760 mmHg; (22)Vapour Pressure: 5.61E-09 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
(2)InChI: InChI=1/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
(3)InChIKey: BETBOAZCLSJOBQ-NSHDSACABE
(4)Std. InChI: InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
(5)Std. InChIKey: BETBOAZCLSJOBQ-NSHDSACASA-N

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