2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetic acid

• ChemBase ID: 312228
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: N1(C(=O)N(Cc2c1cccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)N(C)Cc2c1cccc2
• InChI: InChI=1S/C11H12N2O3/c1-12-6-8-4-2-3-5-9(8)13(11(12)16)7-10(14)15/h2-5H,6-7H2,1H3,(H,14,15)
• InChIKey: YYGSYXAQZZTYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetic acid
• IUPAC Traditional name: (3-methyl-2-oxo-4H-quinazolin-1-yl)acetic acid
• Synonyms: (3-methyl-2-oxo-3,4-dihydroquinazolin-1(2H)-yl)acetic acid

Database IDs

• CAS Number: 696637-93-1
• MDL Number: MFCD05257419

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1752002
• LogD (pH = 7.4): -2.7888262
• Log P: 0.41803947
• Molar Refractivity: 57.1462 cm^3
• Polarizability: 21.697735 Å^3
• Polar Surface Area: 60.85 Å^2