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| CAS No.: | 52084-13-6 |
|---|---|
| Name: | H-VAL-PNA |
| Molecular Structure: | |
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| Formula: | C11H15N3O3 |
| Molecular Weight: | 237.258 |
| Synonyms: | Butanamide,2-amino-3-methyl-N-(4-nitrophenyl)-, (S)-;L-Valine 4-nitroanilide;L-Valinep-nitroanilide;Valine 4-nitroanilide;H-Val-pNA; |
| Density: | 1.259g/cm3 |
| Boiling Point: | 446.5 °C at 760 mmHg |
| Flash Point: | 223.8 °C |
| PSA: | 100.94000 |
| LogP: | 2.81310 |
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Specification
The Butanamide,2-amino-3-methyl-N-(4-nitrophenyl)-, (2S)-, with CAS registry number 52084-13-6, belongs to the following product category: Amino Acids. It has the systematic name of N-(4-nitrophenyl)-L-valinamide. This chemical should be stored at the temperature of -15°C. And this chemical formula of this chemical is C11H15N3O3.
Physical properties of Butanamide,2-amino-3-methyl-N-(4-nitrophenyl)-, (2S)-: (1)ACD/LogP: 1.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.69; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.42; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 30.17; (8)#H bond acceptors: 6; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 69.37 Å2; (12)Index of Refraction: 1.6; (13)Molar Refractivity: 64.42 cm3; (14)Molar Volume: 188.3 cm3; (15)Polarizability: 25.53×10-24cm3; (16)Surface Tension: 53.6 dyne/cm; (17)Density: 1.259 g/cm3; (18)Flash Point: 223.8 °C; (19)Enthalpy of Vaporization: 70.47 kJ/mol; (20)Boiling Point: 446.5 °C at 760 mmHg; (21)Vapour Pressure: 3.63E-08 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)C(C)C
(2)InChI: InChI=1/C11H15N3O3/c1-7(2)10(12)11(15)13-8-3-5-9(6-4-8)14(16)17/h3-7,10H,12H2,1-2H3,(H,13,15)/t10-/m0/s1
(3)InChIKey: IFIZCLBWDPSXDM-JTQLQIEIBP
(4)Std. InChI: InChI=1S/C11H15N3O3/c1-7(2)10(12)11(15)13-8-3-5-9(6-4-8)14(16)17/h3-7,10H,12H2,1-2H3,(H,13,15)/t10-/m0/s1
(5)Std. InChIKey: IFIZCLBWDPSXDM-JTQLQIEISA-N