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

• ChemBase ID: 151790
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: Cc1c2cc[nH]c2ccc1OC
• Canonical SMILES: COc1ccc2c(c1C)cc[nH]2
• InChI: InChI=1S/C10H11NO/c1-7-8-5-6-11-9(8)3-4-10(7)12-2/h3-6,11H,1-2H3
• InChIKey: RISMXZVKSIWLMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-4-methyl-1H-indole
• IUPAC Traditional name: 5-methoxy-4-methyl-1H-indole
• Synonyms: 5-Methoxy-4-methylindole; 5-Methoxy-4-Methyl-1H-indole; 5-甲氧基-4-甲基吲哚

Database IDs

• CAS Number: 302912-21-6
• MDL Number: MFCD01863615
• PubChem SID: 24873105; 162245937
• PubChem CID: 3296242

CALCULATED PROPERTIES

• Acid pKa: 17.246708
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.427758
• LogD (pH = 7.4): 2.427758
• Log P: 2.427758
• Molar Refractivity: 48.6489 cm^3
• Polarizability: 19.864388 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-79 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 497231

Packaging
1 g in glass bottle
Application

• Reactant for preparation of β-carboline-1-carboxylic acids as inhibitors of mitogen activated protein kinase-activated protein kinase 21
• Reactant for preparation of indolyl and isoquinolinyl anthranilates as PPARδ partial agonists2