11,13-dimethyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-10-carboxylic acid

• ChemBase ID: 16112
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: c12n(c(cc(c1C(=O)O)C)C)c1c(n2)cccc1
• Canonical SMILES: OC(=O)c1c(C)cc(n2c1nc1c2cccc1)C
• InChI: InChI=1S/C14H12N2O2/c1-8-7-9(2)16-11-6-4-3-5-10(11)15-13(16)12(8)14(17)18/h3-7H,1-2H3,(H,17,18)
• InChIKey: NNLTUBVFUBEOLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00839716
• PubChem SID: 160979419
• PubChem CID: 202411

CALCULATED PROPERTIES

• Acid pKa: 3.0580533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6126008
• LogD (pH = 7.4): -0.744701
• Log P: 1.0258147
• Molar Refractivity: 69.3392 cm^3
• Polarizability: 26.65486 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false