4-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)butanoic acid

• ChemBase ID: 252169
• Molecular Formular: C14H16N2O5
• Molecular Mass: 292.28724
• Monoisotopic Mass: 292.10592162
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCCC(=O)O
• Canonical SMILES: COc1cc2c(=O)n(CCCC(=O)O)cnc2cc1OC
• InChI: InChI=1S/C14H16N2O5/c1-20-11-6-9-10(7-12(11)21-2)15-8-16(14(9)19)5-3-4-13(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)
• InChIKey: KZQSTSRWNBBLFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)butanoic acid
• IUPAC Traditional name: 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoic acid
• Synonyms: 4-(6,7-dimethoxy-4-oxoquinazolin-3(4H)-yl)butanoic acid

Database IDs

• MDL Number: MFCD08246133
• PubChem SID: 164308079
• PubChem CID: 9207808

CALCULATED PROPERTIES

• Acid pKa: 3.43876
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5291405
• LogD (pH = 7.4): -2.7853255
• Log P: 0.25963065
• Molar Refractivity: 76.2615 cm^3
• Polarizability: 28.011961 Å^3
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 0.822

Product Information

• Purity: 95%