5,6-dimethoxy-1H-indole

• ChemBase ID: 8413
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: O(C)c1cc2c(cc1OC)[nH]cc2
• Canonical SMILES: COc1cc2[nH]ccc2cc1OC
• InChI: InChI=1S/C10H11NO2/c1-12-9-5-7-3-4-11-8(7)6-10(9)13-2/h3-6,11H,1-2H3
• InChIKey: QODBZRNBPUPLEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-1H-indole
• IUPAC Traditional name: 5,6-dimethoxy-1H-indole
• Synonyms: 5,6-Dimethoxyindole; 5,6-Dimethoxyindole; 5,6-Dimethoxyindole 99%; 5,6-二甲氧基吲哚

Database IDs

• CAS Number: 14430-23-0
• EC Number: 238-402-5
• MDL Number: MFCD00005675
• Beilstein Number: 5683
• PubChem SID: 160971720; 24854798
• PubChem CID: 84431

CALCULATED PROPERTIES

• Acid pKa: 16.730486
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7566652
• LogD (pH = 7.4): 1.7566652
• Log P: 1.7566652
• Molar Refractivity: 50.0709 cm^3
• Polarizability: 20.576683 Å^3
• Polar Surface Area: 34.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-157 °C; 154-157 °C(lit.); 154-157°C; 154-160°C; 157-159°C
• Boiling Point: 198°C/8mm

Safety Information

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

Product Information

• Purity: ≥98.0% (HPLC); 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C10H11NO2

DETAILS

MP Biomedicals - 05203055

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 246255

Packaging
1 g in glass bottle
Application

• Reactant in synthesis of indolylhydroxyoxindoles via enantioselective Friedel-Crafts reaction1
• Reactant in synthesis of benzyl trimethoxyindoles2
• Reactant for synthesis of benzoylpiperazinyl-indolyl ethane dione derivatives as HIV-1 inhibitors3
• Reactant for synthesis of 1-aroylindole 3-aroylindoles combretastatin A-4 analogs as antitumor agents and tubulin polymerization inhibitors4
• Reactant for preparation of tryptophanol derivatives via the Grignard reaction5

Sigma Aldrich - 38767

Application

• Reactant in synthesis of indolylhydroxyoxindoles via enantioselective Friedel-Crafts reaction1
• Reactant in synthesis of benzyl trimethoxyindoles2
• Reactant for synthesis of benzoylpiperazinyl-indolyl ethane dione derivatives as HIV-1 inhibitors3
• Reactant for synthesis of 1-aroylindole 3-aroylindoles combretastatin A-4 analogs as antitumor agents and tubulin polymerization inhibitors4
• Reactant for preparation of tryptophanol derivatives via the Grignard reaction5