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

• ChemBase ID: 133800
• Molecular Formular: C8H7N3O6
• Molecular Mass: 241.15768
• Monoisotopic Mass: 241.03348496
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])C(C(=O)O)N
• Canonical SMILES: OC(=O)C(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N
• InChI: InChI=1S/C8H7N3O6/c9-7(8(12)13)5-2-1-4(10(14)15)3-6(5)11(16)17/h1-3,7H,9H2,(H,12,13)
• InChIKey: INIGODASXCUILV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1084-76-0
• EC Number: 214-114-5
• MDL Number: MFCD00024400
• PubChem SID: 162228077; 24894299
• PubChem CID: 3489292

CALCULATED PROPERTIES

• Acid pKa: 0.19984135
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.5946048
• LogD (pH = 7.4): -1.6680089
• Log P: -1.593661
• Molar Refractivity: 55.0107 cm^3
• Polarizability: 20.087864 Å^3
• Polar Surface Area: 154.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: MC0070000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C