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

• ChemBase ID: 254449
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: c1([N+](=O)[O-])ncn(c1)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1cnc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H7N3O4/c10-6(11)1-2-8-3-5(7-4-8)9(12)13/h3-4H,1-2H2,(H,10,11)
• InChIKey: FZUTUMDUNFEAOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802185
• PubChem SID: 164310359
• PubChem CID: 10071428

CALCULATED PROPERTIES

• Acid pKa: 3.024656
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1126115
• LogD (pH = 7.4): -3.1437624
• Log P: 0.32788962
• Molar Refractivity: 42.3317 cm^3
• Polarizability: 15.337038 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.527

Product Information

• Purity: 95%