3-methoxy-2-methylaniline

• ChemBase ID: 67335
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: Nc1c(c(ccc1)OC)C
• Canonical SMILES: COc1cccc(c1C)N
• InChI: InChI=1S/C8H11NO/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,9H2,1-2H3
• InChIKey: OPXLVWLFDKRYRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-methylaniline
• IUPAC Traditional name: 3-methoxy-2-methylaniline
• Synonyms: 3-Methoxy-2-methylaniline; 3-Methoxy-2-methylaniline; 3-Methoxy-2-methylaniline; 2-Methyl-m-anisidine; 2-Methoxy-6-aminotoluene; 2-Methyl-3-methoxyaniline; 3-Methoxy-2-methylbenzeneamine; 3-Methoxy-2-methylphenylamine; 3-甲氧基-2-甲基苯胺

Database IDs

• CAS Number: 19500-02-8
• MDL Number: MFCD06412568
• PubChem SID: 162033071
• PubChem CID: 11804822

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4876772
• LogD (pH = 7.4): 1.4999117
• Log P: 1.50007
• Molar Refractivity: 42.2628 cm^3
• Polarizability: 15.752799 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Brown Oil
• Melting Point: 27-28 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Condition: Refrigerator, under inert atmosphere
• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H11NO

DETAILS

Sigma Aldrich - 721484

Packaging
1 g in glass bottle

Toronto Research Chemicals - M263300

3-Methoxy-2-methylaniline is a aniline derivative used in the preparation of indoles and indazoles with potential neurochemical activity, as well as in the preparation of quinoline based antiviral agents.

REFERENCES

• Vernekar, S. et al.: J. Med. Chem., 53, 2324 (2010)
• Raboisson, P. et al.: Bioorg. Med. Chem. Lett., 18, 5095 (2010)