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

• ChemBase ID: 120237
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C11H10N2O3/c14-10(15)6-5-9-12-8-4-2-1-3-7(8)11(16)13-9/h1-4H,5-6H2,(H,14,15)(H,12,13,16)
• InChIKey: HYSISEGNFBAVMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(4-oxo-3H-quinazolin-2-yl)propanoic acid
• Synonyms: 3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid; 3-(4-Oxo-3,4-dihydro-quinazolin-2-yl)-propionic acid

Database IDs

• CAS Number: 5368-37-6
• MDL Number: MFCD03955531
• PubChem SID: 162214590
• PubChem CID: 317913

CALCULATED PROPERTIES

• Acid pKa: 3.7864678
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1847506
• LogD (pH = 7.4): -2.7000754
• Log P: 0.2697941
• Molar Refractivity: 58.2832 cm^3
• Polarizability: 21.080849 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.066

Product Information

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