6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid

• ChemBase ID: 245957
• Molecular Formular: C12H9N3O3
• Molecular Mass: 243.21816
• Monoisotopic Mass: 243.06439116
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(n2C)C(=O)O
• Canonical SMILES: O=c1c2cc(n(c2nc2n1cccc2)C)C(=O)O
• InChI: InChI=1S/C12H9N3O3/c1-14-8(12(17)18)6-7-10(14)13-9-4-2-3-5-15(9)11(7)16/h2-6H,1H3,(H,17,18)
• InChIKey: BHMLNQBJJMJWKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.0^3,^7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
• IUPAC Traditional name: 6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.0^3,^7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
• Synonyms: 1-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD04153956
• PubChem SID: 164301867
• PubChem CID: 852288

CALCULATED PROPERTIES

• Acid pKa: 3.4289012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3152187
• LogD (pH = 7.4): -2.6166537
• Log P: 0.5391962
• Molar Refractivity: 67.0118 cm^3
• Polarizability: 23.031242 Å^3
• Polar Surface Area: 74.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288 - 290°C
• Hydrophobicity(logP): 0.524

Product Information

• Purity: 95%