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

• ChemBase ID: 102477
• Molecular Formular: C8H7N3O6
• Molecular Mass: 241.15768
• Monoisotopic Mass: 241.03348496
• SMILES: OC(=O)CNc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: OC(=O)CNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C8H7N3O6/c12-8(13)4-9-6-2-1-5(10(14)15)3-7(6)11(16)17/h1-3,9H,4H2,(H,12,13)
• InChIKey: RQPREKYEHBAOAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dinitrophenyl)amino]acetic acid
• IUPAC Traditional name: [(2,4-dinitrophenyl)amino]acetic acid
• Synonyms: N-(2,4-Dinitrophenyl)glycine; DNP-GLYCINE

Database IDs

• CAS Number: 1084-76-0
• EC Number: 214-114-5
• PubChem SID: 162090194
• PubChem CID: 14135

CALCULATED PROPERTIES

• Acid pKa: 2.3743997
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.527507
• LogD (pH = 7.4): -2.0618718
• Log P: 1.4539757
• Molar Refractivity: 56.9858 cm^3
• Polarizability: 19.753181 Å^3
• Polar Surface Area: 140.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: MC0070000

DETAILS

MP Biomedicals - 02101833

Crystalline