3-(2-methyl-4-nitro-1H-imidazol-1-yl)propanoic acid

• ChemBase ID: 118729
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: c1(nc(n(c1)CCC(=O)O)C)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCn1cc(nc1C)[N+](=O)[O-]
• InChI: InChI=1S/C7H9N3O4/c1-5-8-6(10(13)14)4-9(5)3-2-7(11)12/h4H,2-3H2,1H3,(H,11,12)
• InChIKey: QIJTUXYFQLHGJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-4-nitro-1H-imidazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2-methyl-4-nitroimidazol-1-yl)propanoic acid
• Synonyms: 3-(2-Methyl-4-nitro-1H-imidazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD00134515
• PubChem SID: 162098728
• PubChem CID: 10049869

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.98937
• Log P: 0.45095435
• Molar Refractivity: 46.7724 cm^3
• Polarizability: 17.066772 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.2295458
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7996932

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Partition Coefficient: 0.296
• Hydrophobicity(logP): -0.258

Product Information

• Purity: 95%; 95+%