3-(quinazolin-4-ylsulfanyl)propanoic acid

• ChemBase ID: 28145
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: c12c(ncnc1cccc2)SCCC(=O)O
• Canonical SMILES: OC(=O)CCSc1ncnc2c1cccc2
• InChI: InChI=1S/C11H10N2O2S/c14-10(15)5-6-16-11-8-3-1-2-4-9(8)12-7-13-11/h1-4,7H,5-6H2,(H,14,15)
• InChIKey: WQTFNWOAHQIRIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(quinazolin-4-ylsulfanyl)propanoic acid
• IUPAC Traditional name: 3-(quinazolin-4-ylsulfanyl)propanoic acid
• Synonyms: 3-(Quinazolin-4-ylthio)propanoic acid

Database IDs

• MDL Number: MFCD02198020
• PubChem SID: 160991452
• PubChem CID: 723893

CALCULATED PROPERTIES

• Acid pKa: 3.94495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6761986
• LogD (pH = 7.4): -0.94187874
• Log P: 2.1399207
• Molar Refractivity: 62.7061 cm^3
• Polarizability: 25.147272 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false