2-(8-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)acetic acid

• ChemBase ID: 251930
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1(c(=O)c2c(nc1)c(ccc2)C)CC(=O)O
• Canonical SMILES: Cc1cccc2c1ncn(c2=O)CC(=O)O
• InChI: InChI=1S/C11H10N2O3/c1-7-3-2-4-8-10(7)12-6-13(11(8)16)5-9(14)15/h2-4,6H,5H2,1H3,(H,14,15)
• InChIKey: SNRBRGWGFGRPSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(8-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)acetic acid
• IUPAC Traditional name: (8-methyl-4-oxoquinazolin-3-yl)acetic acid
• Synonyms: (8-methyl-4-oxoquinazolin-3(4H)-yl)acetic acid

Database IDs

• MDL Number: MFCD07838429
• PubChem SID: 164307840
• PubChem CID: 8899744

CALCULATED PROPERTIES

• Acid pKa: 3.5431468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1912367
• LogD (pH = 7.4): -2.47378
• Log P: 0.46641916
• Molar Refractivity: 58.9219 cm^3
• Polarizability: 21.008831 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.883

Product Information

• Purity: 95%