7-methoxy-4-methylquinoline-2-thiol

• ChemBase ID: 229989
• Molecular Formular: C11H11NOS
• Molecular Mass: 205.27614
• Monoisotopic Mass: 205.05613498
• SMILES: c12nc(cc(c1ccc(c2)OC)C)S
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C)S
• InChI: InChI=1S/C11H11NOS/c1-7-5-11(14)12-10-6-8(13-2)3-4-9(7)10/h3-6H,1-2H3,(H,12,14)
• InChIKey: QJNQZUVUCGOPFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4-methylquinoline-2-thiol
• IUPAC Traditional name: 7-methoxy-4-methylquinoline-2-thiol
• Synonyms: 7-Methoxy-4-methyl-quinoline-2-thiol; 2-Mercapto-7-methoxy-4-methylquinoline; 2-巯基-7-甲氧基-4-甲基喹啉

Database IDs

• CAS Number: 52507-57-0
• MDL Number: MFCD00705021
• PubChem SID: 164285899
• PubChem CID: 676907

CALCULATED PROPERTIES

• Acid pKa: 8.0004225
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1729913
• LogD (pH = 7.4): 3.0811424
• Log P: 3.1743152
• Molar Refractivity: 59.807 cm^3
• Polarizability: 24.313778 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233-235°C
• Hydrophobicity(logP): 3.661

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 96%