2-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]sulfanyl}propanoic acid

• ChemBase ID: 278925
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CSC(C(=O)O)C
• Canonical SMILES: OC(=O)C(SCc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C12H12N2O3S/c1-7(12(16)17)18-6-10-13-9-5-3-2-4-8(9)11(15)14-10/h2-5,7H,6H2,1H3,(H,16,17)(H,13,14,15)
• InChIKey: FXKAJFXNDMNQRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]sulfanyl}propanoic acid
• IUPAC Traditional name: 2-{[(4-oxo-3H-quinazolin-2-yl)methyl]sulfanyl}propanoic acid
• Synonyms: 2-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]sulfanyl}propanoic acid

Database IDs

• MDL Number: MFCD11540681
• PubChem SID: 164334835
• PubChem CID: 43244357

CALCULATED PROPERTIES

• Acid pKa: 3.6314216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8212857
• LogD (pH = 7.4): -2.237329
• Log P: 0.7959727
• Molar Refractivity: 70.5962 cm^3
• Polarizability: 25.981081 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 0.545

Product Information

• Purity: 95%