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

• ChemBase ID: 16612
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c12c(nc(n(c1=O)CC(=O)O)C)cccc2
• Canonical SMILES: OC(=O)Cn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C11H10N2O3/c1-7-12-9-5-3-2-4-8(9)11(16)13(7)6-10(14)15/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: NIRPYXSTQBPOLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00197325
• PubChem SID: 160979919
• PubChem CID: 361912

CALCULATED PROPERTIES

• Acid pKa: 3.501369
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6995257
• LogD (pH = 7.4): -2.9488254
• Log P: 0.0078056133
• Molar Refractivity: 58.3712 cm^3
• Polarizability: 21.08054 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.883

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%