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

• ChemBase ID: 255721
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C13H14N2O3/c1-9-14-11-6-3-2-5-10(11)13(18)15(9)8-4-7-12(16)17/h2-3,5-6H,4,7-8H2,1H3,(H,16,17)
• InChIKey: NVRKSNBKTRDUCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10666925
• PubChem SID: 164311631
• PubChem CID: 17604613

CALCULATED PROPERTIES

• Acid pKa: 3.9995687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.631833
• LogD (pH = 7.4): -2.2253287
• Log P: 0.54288965
• Molar Refractivity: 67.8256 cm^3
• Polarizability: 24.738964 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.18

Product Information

• Purity: 95%