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

• ChemBase ID: 12692
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: n1c([nH]c2c(c1=O)cccc2)SC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Sc1nc(=O)c2c([nH]1)cccc2)C
• InChI: InChI=1S/C11H10N2O3S/c1-6(10(15)16)17-11-12-8-5-3-2-4-7(8)9(14)13-11/h2-6H,1H3,(H,15,16)(H,12,13,14)
• InChIKey: VYCHQMHTSPQPMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01785177
• PubChem SID: 160975999
• PubChem CID: 2772436

CALCULATED PROPERTIES

• Acid pKa: 3.5675397
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.473489
• LogD (pH = 7.4): -0.96606827
• Log P: 2.4003856
• Molar Refractivity: 65.6019 cm^3
• Polarizability: 24.37152 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false