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

• ChemBase ID: 102455
• Molecular Formular: C10H11N3O6
• Molecular Mass: 269.21084
• Monoisotopic Mass: 269.06478509
• SMILES: OC(=O)CCCNc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C10H11N3O6/c14-10(15)2-1-5-11-8-4-3-7(12(16)17)6-9(8)13(18)19/h3-4,6,11H,1-2,5H2,(H,14,15)
• InChIKey: VZQBXLQRVMDXRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10466-75-8
• PubChem SID: 162089820
• PubChem CID: 96803

CALCULATED PROPERTIES

• Acid pKa: 2.9909112
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.49120295
• LogD (pH = 7.4): -1.4960116
• Log P: 1.9796495
• Molar Refractivity: 66.4402 cm^3
• Polarizability: 23.353786 Å^3
• Polar Surface Area: 140.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C, Protect from light

DETAILS

MP Biomedicals - 02101762

Crystalline