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

• ChemBase ID: 252102
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(=O)c2c(ncn1CCC(=O)O)c(ccc2)C
• Canonical SMILES: Cc1cccc2c1ncn(c2=O)CCC(=O)O
• InChI: InChI=1S/C12H12N2O3/c1-8-3-2-4-9-11(8)13-7-14(12(9)17)6-5-10(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
• InChIKey: QEQPMWBKEFOMIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07852057
• PubChem SID: 164308012
• PubChem CID: 9118370

CALCULATED PROPERTIES

• Acid pKa: 3.998351
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46215326
• LogD (pH = 7.4): -2.0525234
• Log P: 0.71193737
• Molar Refractivity: 63.6213 cm^3
• Polarizability: 22.836355 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.928

Product Information

• Purity: 95%