13-methyl-1,8,10-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-12-carboxylic acid

• ChemBase ID: 122702
• Molecular Formular: C12H9N3O2
• Molecular Mass: 227.21876
• Monoisotopic Mass: 227.06947654
• SMILES: c12n(c(c(cn2)C(=O)O)C)c2c(n1)cccc2
• Canonical SMILES: OC(=O)c1cnc2n(c1C)c1ccccc1n2
• InChI: InChI=1S/C12H9N3O2/c1-7-8(11(16)17)6-13-12-14-9-4-2-3-5-10(9)15(7)12/h2-6H,1H3,(H,16,17)
• InChIKey: SPUWGRXKFQCJJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-methyl-1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-12-carboxylic acid
• IUPAC Traditional name: 13-methyl-1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-12-carboxylic acid
• Synonyms: 4-methylbenzo[4,5]imidazo[1,2-a]pyrimidine-3-carboxylic acid; 4-methylpyrimido[1,2-a]benzimidazole-3-carboxylic acid

Database IDs

• CAS Number: 685107-38-4
• MDL Number: MFCD03617407
• PubChem SID: 162217055
• PubChem CID: 5100199

CALCULATED PROPERTIES

• Acid pKa: 3.6235595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.91306543
• LogD (pH = 7.4): -2.302874
• Log P: 0.7071835
• Molar Refractivity: 63.1512 cm^3
• Polarizability: 24.00625 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 201°C
• Hydrophobicity(logP): 2.049

Product Information

• Purity: 95%