4,8-dimethylquinolin-2-ol

• ChemBase ID: 41090
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: c12nc(cc(c1cccc2C)C)O
• Canonical SMILES: Oc1cc(C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C11H11NO/c1-7-4-3-5-9-8(2)6-10(13)12-11(7)9/h3-6H,1-2H3,(H,12,13)
• InChIKey: NJUAEGGYLOZMGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethylquinolin-2-ol
• IUPAC Traditional name: 4,8-dimethylquinolin-2-ol
• Synonyms: 4,8-Dimethyl-2-quinolinol

Database IDs

• CAS Number: 5349-78-0
• MDL Number: MFCD00085676
• PubChem SID: 162045853
• PubChem CID: 220708

CALCULATED PROPERTIES

• Acid pKa: 12.319824
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4486325
• LogD (pH = 7.4): 3.4486303
• Log P: 3.4486353
• Molar Refractivity: 52.3561 cm^3
• Polarizability: 21.125315 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221 °C; 219-221°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%