2-(4-nitro-1H-imidazol-1-yl)acetic acid

• ChemBase ID: 16416
• Molecular Formular: C5H5N3O4
• Molecular Mass: 171.1109
• Monoisotopic Mass: 171.02800566
• SMILES: n1(cc(nc1)[N+](=O)[O-])CC(=O)O
• Canonical SMILES: OC(=O)Cn1cnc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C5H5N3O4/c9-5(10)2-7-1-4(6-3-7)8(11)12/h1,3H,2H2,(H,9,10)
• InChIKey: QVWUPTMRLPPKJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitro-1H-imidazol-1-yl)acetic acid
• IUPAC Traditional name: (4-nitroimidazol-1-yl)acetic acid
• Synonyms: (4-Nitro-imidazol-1-yl)-acetic acid; (4-nitro-1H-imidazol-1-yl)acetic acid

Database IDs

• CAS Number: 59566-52-8
• MDL Number: MFCD00621266
• PubChem SID: 160979723
• PubChem CID: 1276709

CALCULATED PROPERTIES

• Acid pKa: 2.5576274
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5846674
• LogD (pH = 7.4): -3.4061801
• Log P: 0.090876885
• Molar Refractivity: 36.6281 cm^3
• Polarizability: 13.546357 Å^3
• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false