3-[1-(2,4-dinitrophenyl)-1H-imidazol-4-yl]-2-[(2,4-dinitrophenyl)amino]propanoic acid

• ChemBase ID: 133233
• Molecular Formular: C18H13N7O10
• Molecular Mass: 487.33672
• Monoisotopic Mass: 487.07238965
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NC(Cc1cn(cn1)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)C(Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])Cc1ncn(c1)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C18H13N7O10/c26-18(27)14(20-13-3-1-11(22(28)29)6-16(13)24(32)33)5-10-8-21(9-19-10)15-4-2-12(23(30)31)7-17(15)25(34)35/h1-4,6-9,14,20H,5H2,(H,26,27)
• InChIKey: WOZYZMUUGRWSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,4-dinitrophenyl)-1H-imidazol-4-yl]-2-[(2,4-dinitrophenyl)amino]propanoic acid
• IUPAC Traditional name: 2-[(2,4-dinitrophenyl)amino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid
• Synonyms: N,N′-Di(2,4-dinitrophenyl)-L-histidine; N,N′-Di(DNP)-L-histidine

Database IDs

• CAS Number: 3129-33-7
• MDL Number: MFCD00134992
• PubChem SID: 162227510; 24894315
• PubChem CID: 259738

CALCULATED PROPERTIES

• Acid pKa: 2.4435203
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): 1.1611956
• LogD (pH = 7.4): 0.0010135295
• Log P: 1.2898161
• Molar Refractivity: 128.1187 cm^3
• Polarizability: 42.108692 Å^3
• Polar Surface Area: 250.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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