4-(8-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)butanoic acid

• ChemBase ID: 252139
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1(=O)c2c(ncn1CCCC(=O)O)c(ccc2)C
• Canonical SMILES: Cc1cccc2c1ncn(c2=O)CCCC(=O)O
• InChI: InChI=1S/C13H14N2O3/c1-9-4-2-5-10-12(9)14-8-15(13(10)18)7-3-6-11(16)17/h2,4-5,8H,3,6-7H2,1H3,(H,16,17)
• InChIKey: CCBNXKHQIYFBSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(8-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)butanoic acid
• IUPAC Traditional name: 4-(8-methyl-4-oxoquinazolin-3-yl)butanoic acid
• Synonyms: 4-(8-methyl-4-oxoquinazolin-3(4H)-yl)butanoic acid

Database IDs

• MDL Number: MFCD08239604
• PubChem SID: 164308049
• PubChem CID: 9167243

CALCULATED PROPERTIES

• Acid pKa: 3.878944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3055973
• LogD (pH = 7.4): -1.8269635
• Log P: 0.92885685
• Molar Refractivity: 68.3763 cm^3
• Polarizability: 24.666208 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%