Pentanamide,2-amino-4-methyl-N-(4-nitrophenyl)-, (2S)- supplier

Name
H-LEU-PNA
EINECS 224-047-3
CAS No. 4178-93-2
Article Data4
CAS DataBase
Density 1.226 g/cm³
Solubility
Melting Point 88-90 °C
Formula C₁₂H₁₇N₃O₃
Boiling Point 454.5 °C at 760 mmHg
Molecular Weight 251.285
Flash Point 228.7 °C
Transport Information
Appearance Crystalline, colourless liquid
Safety 22-24/25-36/37-26
Risk Codes 36-43
Molecular Structure
Hazard Symbols Xi
Synonyms Pentanamide,2-amino-4-methyl-N-(4-nitrophenyl)-, (S)-;Valeranilide,2-amino-4-methyl-4'-nitro-, L- (8CI);L-Leucine p-nitroanilide;L-Leucine-p-nitroanilide;L-Leucyl-4-nitroanilide;L-Leucyl-p-nitroanilide;Leucine p-nitroanilide;N-L-Leucyl-p-nitroanilide;N-a-L-Leucine p-nitroanilide;H-Leu-pNA·HCl;
PSA 100.94000
LogP 3.20320

Pentanamide,2-amino-4-methyl-N-(4-nitrophenyl)-, (2S)- Specification

The Pentanamide,2-amino-4-methyl-N-(4-nitrophenyl)-, (2S)-, with the CAS registry number 4178-93-2, is also known as 2-Amino-4-methyl-pentanoic acid (4-nitro-phenyl)-amide. Its EINECS number is 224-047-3. This chemical's molecular formula is C₁₂H₁₇N₃O₃ and molecular weight is 251.28. What's more, its systematic name is N-(4-nitrophenyl)-L-leucinamide. It should be sealed and stored in ventilated and dry places and be protected from light.

Physical properties of Pentanamide,2-amino-4-methyl-N-(4-nitrophenyl)-, (2S)- are: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.48; (4)ACD/LogD (pH 7.4): 1.22; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3.59; (7)ACD/KOC (pH 5.5): 1.16; (8)ACD/KOC (pH 7.4): 58.64; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 69.37 Å²; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 69.05 cm³; (15)Molar Volume: 204.8 cm³; (16)Polarizability: 27.37×10^-24 cm³; (17)Surface Tension: 51.7 dyne/cm; (18)Density: 1.226 g/cm³; (19)Flash Point: 228.7 °C; (20)Enthalpy of Vaporization: 71.41 kJ/mol; (21)Boiling Point: 454.5 °C at 760 mmHg; (22)Vapour Pressure: 1.89E-08 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes. It may cause sensitisation by skin contact. You should not breathe dust and avoid contact with skin and eyes. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(Nc1ccc(cc1)[N+]([O-])=O)[C@@H](N)CC(C)C
(2)InChI: InChI=1/C12H17N3O3/c1-8(2)7-11(13)12(16)14-9-3-5-10(6-4-9)15(17)18/h3-6,8,11H,7,13H2,1-2H3,(H,14,16)/t11-/m0/s1
(3)InChIKey: AXZJHDNQDSVIDR-NSHDSACABX

Product Name

H-LEU-PNA

Pentanamide,2-amino-4-methyl-N-(4-nitrophenyl)-, (2S)- Specification

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