2-methylquinolin-6-ol

• ChemBase ID: 79861
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: n1c(ccc2cc(ccc12)O)C
• Canonical SMILES: Oc1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C10H9NO/c1-7-2-3-8-6-9(12)4-5-10(8)11-7/h2-6,12H,1H3
• InChIKey: USSQQASIZNTRAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylquinolin-6-ol
• IUPAC Traditional name: 2-methylquinolin-6-ol
• Synonyms: 2-Methylquinolin-6-ol; 2-Methyl-quinolin-6-ol; 6-Hydroxyquinaldine; 2-Methyl-6-quinolinol; 6-Hydroxy-2-methylquinoline; 6-羟基-2-甲基喹啉

Database IDs

• CAS Number: 613-21-8
• MDL Number: MFCD00047600
• PubChem SID: 162044624
• PubChem CID: 594395

CALCULATED PROPERTIES

• Acid pKa: 9.75438
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7612628
• LogD (pH = 7.4): 1.9527342
• Log P: 1.9587053
• Molar Refractivity: 46.5517 cm^3
• Polarizability: 19.35695 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.096

Safety Information

• Storage Warning: Irritant
• 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+%; 98%