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

• ChemBase ID: 14516
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c12c(ncn(c1=O)CC(=O)O)cccc2
• Canonical SMILES: OC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C10H8N2O3/c13-9(14)5-12-6-11-8-4-2-1-3-7(8)10(12)15/h1-4,6H,5H2,(H,13,14)
• InChIKey: BBBICQPTZBHLBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14663-53-7
• MDL Number: MFCD02332713
• PubChem SID: 160977823
• PubChem CID: 729359

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.3695085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8648717
• LogD (pH = 7.4): -3.021441
• Log P: -0.022351922
• Molar Refractivity: 53.8807 cm^3
• Polarizability: 19.255661 Å^3
• Polar Surface Area: 69.97 Å^2

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Partition Coefficient: 0.23
• Hydrophobicity(logP): 0.384

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Classification: Derivatives & analogs of Natural Compounds