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Boc-L-2-nitrophenylalanine

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Name

Boc-L-2-nitrophenylalanine

EINECS N/A
CAS No. 185146-84-3 Density 1.29 g/cm3
PSA 121.45000 LogP 3.02930
Solubility N/A Melting Point N/A
Formula C14H18N2O6 Boiling Point 488 °C at 760 mmHg
Molecular Weight 310.307 Flash Point 248.934 °C
Transport Information N/A Appearance Off-white powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 185146-84-3 (BOC-L-2-NITROPHENYLALANINE) Hazard Symbols IrritantXi
Synonyms

N-(tert-Butoxycarbonyl)-2-nitro-L-phenylalanine;Boc-L-2-Nitrophe;Boc-L-2-Nitrophenylalanine;(S)-2-(tert-Butoxycarbonylamino)-3-(2-nitrophenyl)propanoicacid;N-(tert-butoxycarbonyl)-2-nitro-L-phenylalanine;L-phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-2-nitro-;

 

Boc-L-2-nitrophenylalanine Specification

The Boc-L-2-nitrophenylalanine, with the CAS registry number 185146-84-3, has the systematic name of N-(tert-butoxycarbonyl)-2-nitro-L-phenylalanine. It is a kind of off-white powde, and belongs 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 characteristics of Boc-L-2-nitrophenylalanine are as followings: (1)ACD/LogP: 2.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.44; (4)ACD/LogD (pH 7.4): -0.91; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.9; (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: 248.9 °C; (20)Enthalpy of Vaporization: 79.42 kJ/mol; (21)Boiling Point: 488 °C at 760 mmHg; (22)Vapour Pressure: 2.45E-10 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c1ccccc1C[C@H](NC(=O)OC(C)(C)C)C(=O)O
(2)InChI: InChI=1/C14H18N2O6/c1-14(2,3)22-13(19)15-10(12(17)18)8-9-6-4-5-7-11(9)16(20)21/h4-7,10H,8H2,1-3H3,(H,15,19)(H,17,18)/t10-/m0/s1
(3)InChIKey: BSHMNGMAJNWNBP-JTQLQIEIBT

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