2,6-dimethylquinoline

• ChemBase ID: 9849
• Molecular Formular: C11H11N
• Molecular Mass: 157.21174
• Monoisotopic Mass: 157.08914936
• SMILES: Cc1cc2c(cc1)nc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3
• InChIKey: JJPSZKIOGBRMHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylquinoline
• IUPAC Traditional name: 2,6-dimethylquinoline
• Synonyms: 2,6-Dimethylquinoline; 6-Methylquinaldine; 2,6-Dimethylquinoline; 2,6-二甲基喹啉

Database IDs

• CAS Number: 877-43-0
• EC Number: 212-891-5
• MDL Number: MFCD00006762
• PubChem SID: 160973156; 24848622
• PubChem CID: 13414

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5664
• LogD (pH = 7.4): 2.7722871
• Log P: 2.775692
• Molar Refractivity: 49.612 cm^3
• Polarizability: 20.601818 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-58°C; 56-58°C; 57-59 °C(lit.)
• Boiling Point: 266-267°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544)

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C11H11N

DETAILS

Sigma Aldrich - 144029

Packaging
10, 50 g in poly bottle