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CAS No.: | 146727-62-0 |
---|---|
Name: | N-tert-Butoxycarbonyl-4-cyanophenyl-D-alanine |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C15H18N2O4 |
Molecular Weight: | 290.319 |
Synonyms: | Boc-D-Phe(4-CN)-OH;N-tert-Butoxycarbonyl-4-cyanophenyl-D-alanine; |
Density: | 1.22 g/cm3 |
Melting Point: | 152.6 °C |
Boiling Point: | 494 °C at 760 mmHg |
Flash Point: | 252.6 °C |
Appearance: | off-white powder |
Hazard Symbols: | Xn |
Risk Codes: | 20/21/22 |
Safety: | 36/37 |
PSA: | 99.42000 |
LogP: | 2.46958 |
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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