6-methyl-1H-indole

• ChemBase ID: 11718
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: c1c[nH]c2c1ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C9H9N/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6,10H,1H3
• InChIKey: ONYNOPPOVKYGRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1H-indole
• IUPAC Traditional name: 6-methyl-1H-indole
• Synonyms: 6-Methyl-1H-indole; 6-Methylindole; 6-Methylindole; 6-甲基吲哚

Database IDs

• CAS Number: 3420/2/8; 3420-02-8
• MDL Number: MFCD00005682
• Beilstein Number: 109708
• PubChem SID: 160975025; 24854801
• PubChem CID: 137928

CALCULATED PROPERTIES

• Acid pKa: 16.636147
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.5854292
• LogD (pH = 7.4): 2.5854292
• Log P: 2.5854292
• Molar Refractivity: 42.1857 cm^3
• Polarizability: 17.424995 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C; 29-32°C; 29-32°C
• Boiling Point: 112 °C/5 mmHg(lit.); 112°C/5mm; 112°C/5mm
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.059; 1.059 g/mL at 25 °C(lit.)
• Refractive Index: 1.607; 1.6071; n20/D 1.607(lit.)
• Hydrophobicity(logP): 2.631

Safety Information

• Storage Warning: IRRITANT, LIGHT SENSITIVE; Irritant/Stench/Light Sensitive/Store under Argon/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false; 否
• 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: ≥98.0% (GC); 95%; 97%; 98%; tech
• Grade: purum
• Empirical Formula (Hill Notation): C9H9N

DETAILS

Sigma Aldrich - 246328

Packaging
1 g in glass bottle
250 mg in glass bottle
Application

• Reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1
• Reactant for preparation of indole linked triazole derivatives as antifungal agents2
• Reactant for preparation of N-β-D-xylosyl-indole derivatives as SGLT2 inhibitors for management of hyperglycemia in diabetes3
• Reactant for preparation of aminoguanidine derivatives of arylsulfonylacylindoles as antifungal agents4
• Reactant for preparation of indolylindazoles and indolylpyrazolopyridines as interleukin-2 inducible T cell kinase inhibitors5
• Reactant for preparation of arylsulfonylacetylindoles as anti-HIV-1 agents6

Sigma Aldrich - 67604

Application

• Reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1
• Reactant for preparation of indole linked triazole derivatives as antifungal agents2
• Reactant for preparation of N-β-D-xylosyl-indole derivatives as SGLT2 inhibitors for management of hyperglycemia in diabetes3
• Reactant for preparation of aminoguanidine derivatives of arylsulfonylacylindoles as antifungal agents4
• Reactant for preparation of indolylindazoles and indolylpyrazolopyridines as interleukin-2 inducible T cell kinase inhibitors5
• Reactant for preparation of arylsulfonylacetylindoles as anti-HIV-1 agents6