13-hydroxy-11-methyl-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,10,12-hexaene-10-carboxylic acid

• ChemBase ID: 12630
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: c1cc2c(cc1)nc1n2c(cc(c1C(=O)O)C)O
• Canonical SMILES: OC(=O)c1c(C)cc(n2c1nc1c2cccc1)O
• InChI: InChI=1S/C13H10N2O3/c1-7-6-10(16)15-9-5-3-2-4-8(9)14-12(15)11(7)13(17)18/h2-6,16H,1H3,(H,17,18)
• InChIKey: MPSDNRSOZFZWTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-hydroxy-11-methyl-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,10,12-hexaene-10-carboxylic acid
• IUPAC Traditional name: 13-hydroxy-11-methyl-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,10,12-hexaene-10-carboxylic acid
• Synonyms: 1-Hydroxy-3-methyl-benzo[4,5]imidazo[1,2-a]-pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD01957179
• PubChem SID: 160975937
• PubChem CID: 780421

CALCULATED PROPERTIES

• Acid pKa: 3.0749402
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15157816
• LogD (pH = 7.4): -1.2019527
• Log P: 0.6695156
• Molar Refractivity: 65.4237 cm^3
• Polarizability: 25.499294 Å^3
• Polar Surface Area: 74.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false