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

• ChemBase ID: 102168
• Molecular Formular: C10H11N3O6
• Molecular Mass: 269.21084
• Monoisotopic Mass: 269.06478509
• SMILES: CCC(Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
• Canonical SMILES: CCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C10H11N3O6/c1-2-7(10(14)15)11-8-4-3-6(12(16)17)5-9(8)13(18)19/h3-5,7,11H,2H2,1H3,(H,14,15)
• InChIKey: MPWLEWUMPDWNFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dinitrophenyl)amino]butanoic acid
• IUPAC Traditional name: N-(2,4-dinitrophenyl)norvaline
• Synonyms: DNP-DL-α-AMINO-n-BUTYRIC ACID

Database IDs

• CAS Number: 31356-29-3
• EC Number: 250-586-9
• PubChem SID: 162088129
• PubChem CID: 2828210

CALCULATED PROPERTIES

• Acid pKa: 2.611018
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.25478813
• LogD (pH = 7.4): -0.9610029
• Log P: 2.5452623
• Molar Refractivity: 66.0037 cm^3
• Polarizability: 23.353313 Å^3
• Polar Surface Area: 140.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02100432

Crystalline