3-[(4,8-dimethylquinolin-2-yl)sulfanyl]propanoic acid

• ChemBase ID: 14435
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: c12c(nc(cc1C)SCCC(=O)O)c(ccc2)C
• Canonical SMILES: OC(=O)CCSc1cc(C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C14H15NO2S/c1-9-4-3-5-11-10(2)8-12(15-14(9)11)18-7-6-13(16)17/h3-5,8H,6-7H2,1-2H3,(H,16,17)
• InChIKey: UKJHYMDKFLEBCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4,8-dimethylquinolin-2-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(4,8-dimethylquinolin-2-yl)sulfanyl]propanoic acid
• Synonyms: 3-(4,8-Dimethyl-quinolin-2-ylsulfanyl)-propionic acid

Database IDs

• MDL Number: MFCD02734703
• PubChem SID: 160977742
• PubChem CID: 744542

CALCULATED PROPERTIES

• Acid pKa: 4.5634465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8223088
• LogD (pH = 7.4): 1.0856733
• Log P: 3.6164086
• Molar Refractivity: 73.9673 cm^3
• Polarizability: 29.567614 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false