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

• ChemBase ID: 15239
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c12c(ncn(c1=O)CCC(=O)O)cccc2
• Canonical SMILES: OC(=O)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C11H10N2O3/c14-10(15)5-6-13-7-12-9-4-2-1-3-8(9)11(13)16/h1-4,7H,5-6H2,(H,14,15)
• InChIKey: AMEGJBZWDKOWDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25818-88-6
• MDL Number: MFCD03131295
• PubChem SID: 160978546
• PubChem CID: 650896

CALCULATED PROPERTIES

• Acid pKa: 3.8565829
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1196758
• LogD (pH = 7.4): -2.6343482
• Log P: 0.16485928
• Molar Refractivity: 58.5801 cm^3
• Polarizability: 21.080868 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.429

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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