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(R)-N-Boc-4-Cyanophenylalanine

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Name

(R)-N-Boc-4-Cyanophenylalanine

EINECS N/A
CAS No. 146727-62-0 Density 1.22 g/cm3
PSA 99.42000 LogP 2.46958
Solubility N/A Melting Point 152.6 °C
Formula C15H18N2O4 Boiling Point 494 °C at 760 mmHg
Molecular Weight 290.319 Flash Point 252.6 °C
Transport Information N/A Appearance off-white powder
Safety 36/37 Risk Codes 20/21/22
Molecular Structure Molecular Structure of 146727-62-0 (N-tert-Butoxycarbonyl-4-cyanophenyl-D-alanine) Hazard Symbols HarmfulXn
Synonyms

Boc-D-Phe(4-CN)-OH;N-tert-Butoxycarbonyl-4-cyanophenyl-D-alanine;

Article Data 3

(R)-N-Boc-4-Cyanophenylalanine Specification

The D-Phenylalanine,4-cyano-N-[(1,1-dimethylethoxy)carbonyl]-, with CAS registry number 146727-62-0, belongs to the following product categories: (1)Amino Acids; (2)Phenylalanine analogs and other aromatic alpha amino acids; (3)Unusual Amino Acids; (4)A-amino. It has the systematic name of N-(tert-butoxycarbonyl)-4-cyano-D-phenylalanine. This chemical is a kind of off-white powder. And it is should be stored at the temperature of -15°C.

Physical properties of D-Phenylalanine,4-cyano-N-[(1,1-dimethylethoxy)carbonyl]-: (1)ACD/LogP: 2.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.2; (4)ACD/LogD (pH 7.4): -1.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.01; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 79.63 Å2; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 75.5 cm3; (15)Molar Volume: 237.4 cm3; (16)Polarizability: 29.93×10-24cm3; (17)Surface Tension: 53.4 dyne/cm; (18)Enthalpy of Vaporization: 80.18 kJ/mol; (19)Vapour Pressure: 1.41E-10 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The D-Phenylalanine,4-cyano-N-[(1,1-dimethylethoxy)carbonyl]- is harmful by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1ccc(C#N)cc1
(2)InChI: InChI=1/C15H18N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)8-10-4-6-11(9-16)7-5-10/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1
(3)InChIKey: RMBLTLXJGNILPG-GFCCVEGCBO
(4)Std. InChI: InChI=1S/C15H18N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)8-10-4-6-11(9-16)7-5-10/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1
(5)Std. InChIKey: RMBLTLXJGNILPG-GFCCVEGCSA-N

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