2-(4-oxo-3,4-dihydroquinazolin-3-yl)butanoic acid

• ChemBase ID: 60051
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1(c(=O)c2c(nc1)cccc2)C(C(=O)O)CC
• Canonical SMILES: CCC(n1cnc2c(c1=O)cccc2)C(=O)O
• InChI: InChI=1S/C12H12N2O3/c1-2-10(12(16)17)14-7-13-9-6-4-3-5-8(9)11(14)15/h3-7,10H,2H2,1H3,(H,16,17)
• InChIKey: CVIZXZUKXBPCJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)butanoic acid
• IUPAC Traditional name: 2-(4-oxoquinazolin-3-yl)butanoic acid
• Synonyms: 2-(4-Oxoquinazolin-3(4H)-yl)butanoic acid

Database IDs

• MDL Number: MFCD06496271
• PubChem SID: 162025792
• PubChem CID: 4736742

CALCULATED PROPERTIES

• Acid pKa: 3.440496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6168032
• LogD (pH = 7.4): -1.896976
• Log P: 1.1934309
• Molar Refractivity: 62.8986 cm^3
• Polarizability: 22.90874 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false