2-[(2,4-dinitrophenyl)amino]hexanoic acid

• ChemBase ID: 132010
• Molecular Formular: C12H15N3O6
• Molecular Mass: 297.264
• Monoisotopic Mass: 297.09608522
• SMILES: CCCCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CCCCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C12H15N3O6/c1-2-3-4-10(12(16)17)13-9-6-5-8(14(18)19)7-11(9)15(20)21/h5-7,10,13H,2-4H2,1H3,(H,16,17)
• InChIKey: BXMHDHVQCLEBPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dinitrophenyl)amino]hexanoic acid
• IUPAC Traditional name: 2-[(2,4-dinitrophenyl)amino]hexanoic acid
• Synonyms: N-(2,4-Dinitrophenyl)-DL-norleucine; DNP-DL-norleucine

Database IDs

• CAS Number: 31356-36-2
• EC Number: 250-587-4
• MDL Number: MFCD00047699
• PubChem SID: 162226287; 24893304
• PubChem CID: 97002

CALCULATED PROPERTIES

• Acid pKa: 2.8489146
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.8363137
• LogD (pH = 7.4): -0.055656977
• Log P: 3.4343996
• Molar Refractivity: 75.2057 cm^3
• Polarizability: 26.972801 Å^3
• Polar Surface Area: 140.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C