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

• ChemBase ID: 14174
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: n1c(cc(c2c1cccc2)C)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C12H11NO2S/c1-8-6-11(16-7-12(14)15)13-10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,14,15)
• InChIKey: LYRXFOXCAABCMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylquinolin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-methylquinolin-2-yl)sulfanyl]acetic acid
• Synonyms: [(4-Methylquinolin-2-yl)sulfanyl]acetic acid; (4-Methyl-quinolin-2-ylsulfanyl)-acetic acid

Database IDs

• CAS Number: 17880-62-5
• MDL Number: MFCD00749407
• PubChem SID: 160977481
• PubChem CID: 753840

CALCULATED PROPERTIES

• Acid pKa: 4.39022
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6139532
• LogD (pH = 7.4): -0.059334524
• Log P: 2.5559795
• Molar Refractivity: 64.3251 cm^3
• Polarizability: 25.959557 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.85

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%