5-(1H-1,3-benzodiazol-1-yl)-5-oxopentanoic acid

• ChemBase ID: 11226
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1(cnc2c1cccc2)C(=O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)n1cnc2c1cccc2
• InChI: InChI=1S/C12H12N2O3/c15-11(6-3-7-12(16)17)14-8-13-9-4-1-2-5-10(9)14/h1-2,4-5,8H,3,6-7H2,(H,16,17)
• InChIKey: VOYKMDQXONQYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-yl)-5-oxopentanoic acid
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-yl)-5-oxopentanoic acid
• Synonyms: 5-Benzoimidazol-1-yl-5-oxo-pentanoic acid

Database IDs

• CAS Number: 402944-72-3
• MDL Number: MFCD02634635
• PubChem SID: 160974533
• PubChem CID: 808727

CALCULATED PROPERTIES

• Acid pKa: 4.091079
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.57716894
• LogD (pH = 7.4): -2.2580798
• Log P: 0.8487445
• Molar Refractivity: 59.7331 cm^3
• Polarizability: 24.423756 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false