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CAS No.: | 131980-29-5 |
---|---|
Name: | BOC-L-3-NITROPHENYLALANINE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C14H18N2O6 |
Molecular Weight: | 310.307 |
Synonyms: | N-(tert-butoxycarbonyl)-3-nitro-L-phenylalanine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoic acid;Boc-3-Nitro-L-Phenylalanine;L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-3-nitro-;N-(tert-Butoxycarbonyl)-3-nitro-L-phenylalanine; |
Density: | 1.29 g/cm3 |
Boiling Point: | 506.9 °C at 760 mmHg |
Flash Point: | 260.3 °C |
Hazard Symbols: | Xi |
Safety: | 24/25 |
PSA: | 121.45000 |
LogP: | 3.02930 |
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The Boc-L-3-Nitrophenylalanine, with the CAS registry number 131980-29-5, has the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoic acid. It belogns to the following product categories: Amino Acids; Phenylalanine analogs and other aromatic alpha amino acids. And the molecular formula of the chemical is C14H18N2O6.
The physical properties of Boc-L-3-Nitrophenylalanine are as followings: (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)Density: 1.29 g/cm3; (19)Flash Point: 260.3 °C; (20)Enthalpy of Vaporization: 81.8 kJ/mol; (21)Boiling Point: 506.9 °C at 760 mmHg; (22)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