2,6-dimethylquinolin-4-ol

• ChemBase ID: 87878
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: n1c(cc(c2cc(ccc12)C)O)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)C
• InChI: InChI=1S/C11H11NO/c1-7-3-4-10-9(5-7)11(13)6-8(2)12-10/h3-6H,1-2H3,(H,12,13)
• InChIKey: LSWRRPBOJDRHSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylquinolin-4-ol
• IUPAC Traditional name: 2,6-dimethylquinolin-4-ol
• Synonyms: 2,6-Dimethylquinolin-4-ol; 2,6-Dimethyl-4-hydroxyquinoline; 2,6-Dimethyl-4(1H)-quinolinone; 4-Hydroxy-2,6-dimethylquinoline; 2,6-二甲基-4(1H)-喹啉酮; 2,6-二甲基-4-羟基喹啉

Database IDs

• CAS Number: 15644-82-3
• MDL Number: MFCD00272319
• PubChem SID: 162074918
• PubChem CID: 284004

CALCULATED PROPERTIES

• Acid pKa: 11.01128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4697447
• LogD (pH = 7.4): 2.4719915
• Log P: 2.4721267
• Molar Refractivity: 51.5929 cm^3
• Polarizability: 21.122604 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275-277(dec.)°C; 283-287 °C

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H11NO

DETAILS

Sigma Aldrich - 686174

Packaging
5 g in glass bottle