1,2-dimethyl-1H-indole

• ChemBase ID: 70059
• Molecular Formular: C10H11N
• Molecular Mass: 145.20104
• Monoisotopic Mass: 145.08914936
• SMILES: n1(c(cc2ccccc12)C)C
• Canonical SMILES: Cn1c(C)cc2c1cccc2
• InChI: InChI=1S/C10H11N/c1-8-7-9-5-3-4-6-10(9)11(8)2/h3-7H,1-2H3
• InChIKey: BJMUOUXGBFNLSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-1H-indole
• IUPAC Traditional name: 1,2-dimethylindole
• Synonyms: 1,2-Dimethyl-1H-indole; NSC 62087; 1,2-Dimethylindole; 1,2-Dimethylindole; 1,2-二甲基吲哚

Database IDs

• CAS Number: 875-79-6
• EC Number: 212-877-9
• MDL Number: MFCD00005802
• PubChem SID: 24893507; 162035784
• PubChem CID: 13408

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4952452
• LogD (pH = 7.4): 2.4952452
• Log P: 2.4952452
• Molar Refractivity: 47.1909 cm^3
• Polarizability: 19.180647 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-58 °C(lit.); 55-58°C
• Flash Point: 113 °C; 235.4 °F
• Partition Coefficient: 2.961

Safety Information

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

Product Information

• Purity: 95+%; 99%
• Empirical Formula (Hill Notation): C10H11N

DETAILS

MP Biomedicals - 05209563

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D165603

Packaging
5, 25 g in glass bottle
Application

• Building block for preparation of 3-functionalized indoles1
• Building block for preparation carbazoles2
• Building block for preparation of cyanoindoles3
• Reactant for preparation of trifluoromethylindoles4
• Reactant for preparation of potent antihyperlipidemic agents5
• Building block in iso-Nazarov or Nazarov cyclizations6
• Reactant for preparation of GSK-3β inhibitors7
• Building block for preparation of carboxyindoles8
• Reactant for preparation of plant growth promoters
• Reactant for preparation of tryptophan derivatives9