4-methoxy-1-methyl-1H-indole

• ChemBase ID: 92128
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: n1(ccc2c1cccc2OC)C
• Canonical SMILES: COc1cccc2c1ccn2C
• InChI: InChI=1S/C10H11NO/c1-11-7-6-8-9(11)4-3-5-10(8)12-2/h3-7H,1-2H3
• InChIKey: ATEWBFOJLQMYEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1-methyl-1H-indole
• IUPAC Traditional name: 4-methoxy-1-methylindole
• Synonyms: 4-Methoxy-1-methyl-1H-indole; 4-Methoxy-1-methylindole; 4-甲氧基-1-甲基吲哚

Database IDs

• CAS Number: 7556-35-6
• MDL Number: MFCD00010679
• PubChem SID: 24855682; 162078826
• PubChem CID: 595238

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1380126
• LogD (pH = 7.4): 2.1380126
• Log P: 2.1380126
• Molar Refractivity: 48.5044 cm^3
• Polarizability: 19.86452 Å^3
• Polar Surface Area: 14.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-91 °C(lit.); 89-91°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H11NO

DETAILS

Sigma Aldrich - 259055

Packaging
100, 500 mg in glass bottle
Application
Reactant for:
• Preparation of GSK-3β inhibitors1
• Palladium-catalyzed C2-arylation reactions2