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| CAS No.: | 158741-21-0 |
|---|---|
| Name: | BOC-D-3-NITROPHENYLALANINE |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C14H18N2O6 |
| Molecular Weight: | 310.307 |
| Synonyms: | N-(tert-Butoxycarbonyl)-3-nitro-D-phenylalanine; |
| Density: | 1.29 g/cm3 |
| Boiling Point: | 506.868 °C at 760 mmHg |
| Flash Point: | 260.344 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 121.45000 |
| LogP: | 3.02930 |
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Specification
The D-Phenylalanine,N-[(1,1-dimethylethoxy)carbonyl]-3-nitro-, with CAS registry number 158741-21-0, belongs to the following product categories: (1)Amino Acids; (2)Phenylalanine analogs and other aromatic alpha amino acids. It has the systematic name of N-(tert-butoxycarbonyl)-3-nitro-L-phenylalanine. And the chemical formula of this chemical is C14H18N2O6.
Physical properties of D-Phenylalanine,N-[(1,1-dimethylethoxy)carbonyl]-3-nitro-: (1)ACD/LogP: 2.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.49; (4)ACD/LogD (pH 7.4): -0.9; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.3; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 101.66 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 77 cm3; (15)Molar Volume: 240.4 cm3; (16)Polarizability: 30.52×10-24cm3; (17)Surface Tension: 51.7 dyne/cm; (18)Enthalpy of Vaporization: 81.8 kJ/mol; (19)Vapour Pressure: 4.27E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cccc(c1)C[C@H](NC(=O)OC(C)(C)C)C(=O)O
(2)InChI: InChI=1/C14H18N2O6/c1-14(2,3)22-13(19)15-11(12(17)18)8-9-5-4-6-10(7-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
(3)InChIKey: OWTGPXDXLMNQKK-NSHDSACABM
(4)Std. InChI: InChI=1S/C14H18N2O6/c1-14(2,3)22-13(19)15-11(12(17)18)8-9-5-4-6-10(7-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
(5)Std. InChIKey: OWTGPXDXLMNQKK-NSHDSACASA-N