2,3-dimethoxy-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid

• ChemBase ID: 220221
• Molecular Formular: C15H12N2O5
• Molecular Mass: 300.26618
• Monoisotopic Mass: 300.07462149
• SMILES: n12c(=O)c3c(nc1ccc(c2)C(=O)O)cc(c(c3)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)nc1n(c2=O)cc(cc1)C(=O)O
• InChI: InChI=1S/C15H12N2O5/c1-21-11-5-9-10(6-12(11)22-2)16-13-4-3-8(15(19)20)7-17(13)14(9)18/h3-7H,1-2H3,(H,19,20)
• InChIKey: QWRHTZPOEZVLID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxylic acid
• IUPAC Traditional name: 2,3-dimethoxy-11-oxopyrido[2,1-b]quinazoline-8-carboxylic acid

Database IDs

• PubChem SID: 164276131
• PubChem CID: 12512360

CALCULATED PROPERTIES

• Acid pKa: 2.1288664
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9125469
• LogD (pH = 7.4): -2.5690985
• Log P: 0.31455243
• Molar Refractivity: 79.8949 cm^3
• Polarizability: 28.626816 Å^3
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds