3-[(4-oxo-1,4-dihydroquinazolin-2-yl)sulfanyl]propanoic acid

• ChemBase ID: 12892
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: n1c(=O)c2c([nH]c1SCCC(=O)O)cccc2
• Canonical SMILES: OC(=O)CCSc1nc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C11H10N2O3S/c14-9(15)5-6-17-11-12-8-4-2-1-3-7(8)10(16)13-11/h1-4H,5-6H2,(H,14,15)(H,12,13,16)
• InChIKey: JXTBIXJKHMVXHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-oxo-1,4-dihydroquinazolin-2-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(4-oxo-1H-quinazolin-2-yl)sulfanyl]propanoic acid
• Synonyms: 3-(4-Oxo-1,4-dihydro-quinazolin-2-ylsulfanyl)-propionic acid

Database IDs

• MDL Number: MFCD00808109
• PubChem SID: 160976199
• PubChem CID: 667294

CALCULATED PROPERTIES

• Acid pKa: 3.7015283
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4786103
• LogD (pH = 7.4): -1.0402977
• Log P: 2.27619
• Molar Refractivity: 65.709 cm^3
• Polarizability: 24.36892 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false