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

• ChemBase ID: 245962
• Molecular Formular: C18H13N3O3
• Molecular Mass: 319.31412
• Monoisotopic Mass: 319.09569129
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(n1Cc1ccccc1)C(=O)O
• Canonical SMILES: O=c1c2cc(n(c2nc2n1cccc2)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H13N3O3/c22-17-13-10-14(18(23)24)21(11-12-6-2-1-3-7-12)16(13)19-15-8-4-5-9-20(15)17/h1-10H,11H2,(H,23,24)
• InChIKey: JGKUVEBUQZYNGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzyl-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-benzyl-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-benzyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD06660774
• PubChem SID: 164301872
• PubChem CID: 4961888

CALCULATED PROPERTIES

• Acid pKa: 3.374451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3980277
• LogD (pH = 7.4): -0.89510703
• Log P: 2.3880448
• Molar Refractivity: 91.6244 cm^3
• Polarizability: 32.55612 Å^3
• Polar Surface Area: 74.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 2.292

Product Information

• Purity: 95%