11-oxo-11H-pyrido[2,1-b]quinazoline-6-carboxylic acid

• ChemBase ID: 15203
• Molecular Formular: C13H8N2O3
• Molecular Mass: 240.21422
• Monoisotopic Mass: 240.05349213
• SMILES: c12n(c(=O)c3c(n2)cccc3)cccc1C(=O)O
• Canonical SMILES: OC(=O)c1cccn2c1nc1ccccc1c2=O
• InChI: InChI=1S/C13H8N2O3/c16-12-8-4-1-2-6-10(8)14-11-9(13(17)18)5-3-7-15(11)12/h1-7H,(H,17,18)
• InChIKey: ILCIRAGSNQDBPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-oxo-11H-pyrido[2,1-b]quinazoline-6-carboxylic acid
• IUPAC Traditional name: 11-oxopyrido[2,1-b]quinazoline-6-carboxylic acid
• Synonyms: 11-Oxo-11H-pyrido[2,1-b]quinazoline-6-carboxylic acid

Database IDs

• MDL Number: MFCD06010349
• PubChem SID: 160978510
• PubChem CID: 646625

CALCULATED PROPERTIES

• Acid pKa: 3.5240703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.56197774
• LogD (pH = 7.4): -1.9606339
• Log P: 1.4078338
• Molar Refractivity: 67.0436 cm^3
• Polarizability: 23.527525 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false