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CAS No.: | 2360-97-6 |
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Name: | H-PHE-PNA HCL |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C15H15N3O3 |
Molecular Weight: | 285.302 |
Synonyms: | Benzenepropanamide,a-amino-N-(4-nitrophenyl)-, (S)-;Hydrocinnamanilide, a-amino-4'-nitro-, L- (8CI);L-Phenylalanine 4-nitroanilide;L-Phenylalanine 4'-nitroanilide;L-Phenylalanine p-nitroanilide;L-Phenylalanyl-p-nitroanilide;Phenylalanyl-p-nitroanilide;H-Phe-pNA; |
Density: | 1.323 g/cm3 |
Boiling Point: | 543.036 °C at 760 mmHg |
Flash Point: | 282.218 °C |
PSA: | 100.94000 |
LogP: | 3.39980 |
The Benzenepropanamide, a-amino-N-(4-nitrophenyl)-, (aS)-, with the CAS registry number 2360-97-6, is also known as (S)-2-Amino-N-(4-nitro-phenyl)-3-phenyl-propionamide. This chemical's molecular formula is C15H16ClN3O3 and formula weight is 321.76. What's more, its systematic name is called N-(4-nitrophenyl)-L-phenylalaninamide.
Physical properties of Benzenepropanamide, a-amino-N-(4-nitrophenyl)-, (aS)-: (1)ACD/LogP: 2.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.72; (4)ACD/LogD (pH 7.4): 2.11; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 21.73; (7)ACD/KOC (pH 5.5): 11.42; (8)ACD/KOC (pH 7.4): 283.4; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.66; (13)Molar Refractivity: 79.68 cm3; (14)Molar Volume: 215.6 cm3; (15)Surface Tension: 61.9 dyne/cm; (16)Density: 1.323 g/cm3; (17)Flash Point: 282.2 °C; (18)Enthalpy of Vaporization: 82.13 kJ/mol; (19)Boiling Point: 543 °C at 760 mmHg; (20)Vapour Pressure: 7.46E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1ccc(cc1)[N+]([O-])=O)[C@@H](N)Cc2ccccc2
(2)InChI: InChI=1/C15H15N3O3/c16-14(10-11-4-2-1-3-5-11)15(19)17-12-6-8-13(9-7-12)18(20)21/h1-9,14H,10,16H2,(H,17,19)/t14-/m0/s1
(3)InChIKey: GJHIOWXZFDVUKQ-AWEZNQCLBG