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Boc-3,4-dichloro-D-phenylalanine

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Name

Boc-3,4-dichloro-D-phenylalanine

EINECS
CAS No. 114873-13-1 Density 1.323g/cm3
Solubility Melting Point 120°C
Formula C14H17Cl2NO4 Boiling Point 478.1 °C at 760 mmHg
Molecular Weight 334.20 Flash Point 242.9 °C
Transport Information Appearance
Safety 24/25 Risk Codes
Molecular Structure Molecular Structure of 114873-13-1 (D-Phenylalanine,3,4-dichloro-N-[(1,1-dimethylethoxy)carbonyl]-) Hazard Symbols IrritantXi
Synonyms

N-(tert-Butoxycarbonyl)-D-3,4-dichlorophenylalanine;N-Boc-D-3,4-dichlorophenylalanine;

 

Boc-3,4-dichloro-D-phenylalanine Specification

The D-Phenylalanine,3,4-dichloro-N-[(1,1-dimethylethoxy)carbonyl]-, with CAS registry number 114873-13-1, belongs to the following product categories: (1)Amino Acids; (2)Phenylalanine analogs and other aromatic alpha amino acids; (3)Amino Acid Derivatives; (4)Peptide; (5)A-amino. It has the systematic name of N-(tert-butoxycarbonyl)-3,4-dichloro-L-phenylalanine. This chemical should be stored at the temperature of -15°C.

Physical properties of D-Phenylalanine,3,4-dichloro-N-[(1,1-dimethylethoxy)carbonyl]-: (1)ACD/LogP: 4.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.84; (4)ACD/LogD (pH 7.4): 0.44; (5)ACD/BCF (pH 5.5): 4.4; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 24; (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: 1.548; (14)Molar Refractivity: 80.24 cm3; (15)Molar Volume: 252.5 cm3; (16)Polarizability: 31.81×10-24cm3; (17)Surface Tension: 47 dyne/cm; (18)Enthalpy of Vaporization: 78.17 kJ/mol; (19)Vapour Pressure: 6.01E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(cc1Cl)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
(2)InChI: InChI=1/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
(3)InChIKey: UGZIQCCPEDCGGN-NSHDSACABR
(4)Std. InChI: InChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
(5)Std. InChIKey: UGZIQCCPEDCGGN-NSHDSACASA-N

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