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14430-23-0 molecular structure
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5,6-dimethoxy-1H-indole

ChemBase ID: 8413
Molecular Formular: C10H11NO2
Molecular Mass: 177.19984
Monoisotopic Mass: 177.0789786
SMILES and InChIs

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

Cite this record

CBID:8413 http://www.chembase.cn/molecule-8413.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
14430-23-0
EC Number
238-402-5
MDL Number
MFCD00005675
Beilstein Number
5683
PubChem SID
24854798
160971720
PubChem CID
84431

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.730486  H Acceptors
H Donor LogD (pH = 5.5) 1.7566652 
LogD (pH = 7.4) 1.7566652  Log P 1.7566652 
Molar Refractivity 50.0709 cm3 Polarizability 20.576683 Å3
Polar Surface Area 34.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
154-157 °C expand Show data source
154-157 °C(lit.) expand Show data source
154-157°C expand Show data source
154-160°C expand Show data source
157-159°C expand Show data source
Boiling Point
198°C/8mm expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H11NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich MP Biomedicals MP Biomedicals
Sigma Aldrich - 246255 external link
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 external link
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
MP Biomedicals - 05203055 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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