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

• ChemBase ID: 277981
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CSCCC(=O)O
• Canonical SMILES: OC(=O)CCSCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C12H12N2O3S/c15-11(16)5-6-18-7-10-13-9-4-2-1-3-8(9)12(17)14-10/h1-4H,5-7H2,(H,15,16)(H,13,14,17)
• InChIKey: UXBOFHHRHHYAGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11540679
• PubChem SID: 164333891
• PubChem CID: 43217738

CALCULATED PROPERTIES

• Acid pKa: 3.745715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8680523
• LogD (pH = 7.4): -2.3325565
• Log P: 0.56711894
• Molar Refractivity: 70.7033 cm^3
• Polarizability: 25.977093 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 0.565

Product Information

• Purity: 95%