2-[(4-methylquinolin-2-yl)sulfanyl]propanoic acid

• ChemBase ID: 311977
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: c1(nc2c(c(c1)C)cccc2)SC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Sc1cc(C)c2c(n1)cccc2)C
• InChI: InChI=1S/C13H13NO2S/c1-8-7-12(17-9(2)13(15)16)14-11-6-4-3-5-10(8)11/h3-7,9H,1-2H3,(H,15,16)
• InChIKey: PZYFRXRGRLCMPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylquinolin-2-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-[(4-methylquinolin-2-yl)sulfanyl]propanoic acid
• Synonyms: 2-[(4-methyl-2-quinolinyl)thio]propanoic acid

Database IDs

• CAS Number: 462068-47-9
• MDL Number: MFCD02594216

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2128003
• LogD (pH = 7.4): 0.5282148
• Log P: 3.1643147
• Molar Refractivity: 68.819 cm^3
• Polarizability: 27.80436 Å^3
• Polar Surface Area: 50.19 Å^2