3-methylquinoline

• ChemBase ID: 150853
• Molecular Formular: C10H9N
• Molecular Mass: 143.18516
• Monoisotopic Mass: 143.07349929
• SMILES: Cc1cc2ccccc2nc1
• Canonical SMILES: Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3
• InChIKey: DTBDAFLSBDGPEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylquinoline
• IUPAC Traditional name: 3-methylquinoline
• Synonyms: 3-Methylquinoline; NSC 109149; 3-MQL; 3-Methylquinoline; 3-甲基喹啉

Database IDs

• CAS Number: 612-58-8
• EC Number: 210-315-7
• MDL Number: MFCD00014661
• Beilstein Number: 110325
• PubChem SID: 162245013; 24863900
• PubChem CID: 11926

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5494733
• LogD (pH = 7.4): 2.642974
• Log P: 2.644322
• Molar Refractivity: 45.0205 cm^3
• Polarizability: 18.842701 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 15°C; 16 - 17°C; 16-17 °C(lit.)
• Boiling Point: 252-253 °C(lit.); 252-253°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.069; 1.069 g/mL at 25 °C(lit.)
• Refractive Index: 1.6150; n20/D 1.615(lit.)
• Hydrophobicity(logP): 2.528

Safety Information

• RTECS: VC0527000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-40; 36/38-68
• Safety Statements: 26-27-36/37/39; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H312-H315-H318-H332-H335-H351; H341-H315-H319
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

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

Product Information

• Purity: 95%; 98%; 98+%; 99%
• Empirical Formula (Hill Notation): C10H9N

DETAILS

Sigma Aldrich - 382493

Packaging
5 g in glass bottle

Toronto Research Chemicals - M326065

It can be degraded efficiently by the QL-degrading bacteria.

REFERENCES

• Shukla, O., et al.: Microbios., 59, 47 (1989)
• Oh, Y; Biotechnol Bioeng 1994, 44, 533,,,
• Lateral lithiation occurs at the methyl group, followed by reactions with electrophiles; see, e.g.: J. Org. Chem., 41, 716 (1976).