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Boc-4-chloro-D-phenylalanine

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Name

Boc-4-chloro-D-phenylalanine

EINECS
CAS No. 57292-44-1 Density 1.245 g/cm3
Solubility Melting Point 108 °C
Formula C14H18ClNO4 Boiling Point 452.5 °C at 760 mmHg
Molecular Weight 299.75 Flash Point 227.5 °C
Transport Information Appearance white powder
Safety 24/25 Risk Codes
Molecular Structure Molecular Structure of 57292-44-1 (D-Phenylalanine,4-chloro-N-[(1,1-dimethylethoxy)carbonyl]-) Hazard Symbols IrritantXi
Synonyms

(R)-2-[(tert-Butoxycarbonyl)amino]-3-(4-chlorophenyl)propionicacid;(R)-2-tert-Butoxycarbonylamino-3-(4-chlorophenyl)propionic acid;N-(tert-Butoxycarbonyl)-4-chloro-D-phenylalanine;N-(tert-Butoxycarbonyl)-D-4-chlorophenylalanine;N-tert-Butoxycarbonyl-p-chloro-D-phenylalanine;Boc-D-Phe(4-Cl)-OH;Boc-D-4-Chlorophenylalanine;

 

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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