2-[(4-oxo-3,4-dihydroquinazolin-2-yl)methoxy]acetic acid

• ChemBase ID: 254318
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: c1(=O)[nH]c(nc2c1cccc2)COCC(=O)O
• Canonical SMILES: OC(=O)COCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C11H10N2O4/c14-10(15)6-17-5-9-12-8-4-2-1-3-7(8)11(16)13-9/h1-4H,5-6H2,(H,14,15)(H,12,13,16)
• InChIKey: WNOHJYFQSSYRCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-oxo-3,4-dihydroquinazolin-2-yl)methoxy]acetic acid
• IUPAC Traditional name: [(4-oxo-3H-quinazolin-2-yl)methoxy]acetic acid
• Synonyms: [(4-oxo-3,4-dihydroquinazolin-2-yl)methoxy]acetic acid

Database IDs

• MDL Number: MFCD09802135
• PubChem SID: 164310228
• PubChem CID: 25497590

CALCULATED PROPERTIES

• Acid pKa: 3.2454002
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2393818
• LogD (pH = 7.4): -3.376917
• Log P: -0.2635745
• Molar Refractivity: 59.9279 cm^3
• Polarizability: 21.826189 Å^3
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): -0.347

Product Information

• Purity: 95%