CAS No.58816-66-3,H-4-NITRO-PHE-OET HCL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	58816-66-3
Name:	H-4-NITRO-PHE-OET HCL
Article Data:	6

Formula:	C₁₁H₁₅ClN₂O₄
Molecular Weight:	274.704
Synonyms:	Ethyl (S)-2-amino-3-(4-nitrophenyl)propanoiate;p-Nitro-l-phenylalanine ethyl ester hydrochloride;H-4-Nitro-phe-oet HCl;
EINECS:	261-455-0
Density:	1.246 g/cm³
Melting Point:	177-180 °C
Boiling Point:	372.1 °C at 760 mmHg
Flash Point:	178.9 °C
PSA:	98.14000
LogP:	3.05320

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Specification

The Ethyl 4-nitro-3-phenyl-L-alaninate monohydrochloride, with the CAS registry number 58816-66-3, is also known as H-4-Nitro-phe-oet HCl. It belongs to the product category of Phenylalanine [Phe, F]. Its EINECS number is 261-455-0. This chemical's molecular formula is C₁₁H₁₅ClN₂O₄ and molecular weight is 274.7. What's more, its IUPAC name is ethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate hydrochloride.

Physical properties of Ethyl 4-nitro-3-phenyl-L-alaninate monohydrochloride are: (1)ACD/LogP: 1.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.38; (4)ACD/LogD (pH 7.4): 1.46; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 7.3; (7)ACD/KOC (pH 5.5): 11.57; (8)ACD/KOC (pH 7.4): 138.35; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 75.36 Å²; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 61.51 cm³; (15)Molar Volume: 191.1 cm³; (16)Polarizability: 24.38×10^-24cm³; (17)Surface Tension: 50.6 dyne/cm; (18)Density: 1.246 g/cm³; (19)Flash Point: 178.9 °C; (20)Enthalpy of Vaporization: 61.92 kJ/mol; (21)Boiling Point: 372.1 °C at 760 mmHg; (22)Vapour Pressure: 9.83E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ccc(cc1)C[C@H](N)C(=O)OCC
(2)Std. InChI: InChI=1S/C11H14N2O4/c1-2-17-11(14)10(12)7-8-3-5-9(6-4-8)13(15)16/h3-6,10H,2,7,12H2,1H3/t10-/m0/s1
(3)Std. InChIKey: BNIKYBDDYIQCEB-JTQLQIEISA-N