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1196-79-8 molecular structure
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2,5-dimethyl-1H-indole

ChemBase ID: 10104
Molecular Formular: C10H11N
Molecular Mass: 145.20104
Monoisotopic Mass: 145.08914936
SMILES and InChIs

SMILES:
Cc1[nH]c2c(c1)cc(cc2)C
Canonical SMILES:
Cc1ccc2c(c1)cc([nH]2)C
InChI:
InChI=1S/C10H11N/c1-7-3-4-10-9(5-7)6-8(2)11-10/h3-6,11H,1-2H3
InChIKey:
ZFLFWZRPMDXJCW-UHFFFAOYSA-N

Cite this record

CBID:10104 http://www.chembase.cn/molecule-10104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethyl-1H-indole
IUPAC Traditional name
1H-indole, 2,5-dimethyl-
Synonyms
2,5-Dimethylindole
2,5-Dimethyl-1H-indole
2,5-Dimethylindole
2,5-二甲基吲哚
CAS Number
1196-79-8
EC Number
214-816-1
MDL Number
MFCD00005621
PubChem SID
160973411
24893509
PubChem CID
70965

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.875402  H Acceptors
H Donor LogD (pH = 5.5) 2.7849905 
LogD (pH = 7.4) 2.7849905  Log P 2.7849905 
Molar Refractivity 47.3354 cm3 Polarizability 19.18314 Å3
Polar Surface Area 15.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
112-113 °C(lit.) expand Show data source
113-114°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C10H11N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D166006 external link
Packaging
1 g in glass bottle
Application

• Reactant in stereoselective preparation of substituted indoles via rhodium-catalyzed enantioselective coupling reaction of indoles with diazo compounds1
• Reactant in stereoselective synthesis of indolines via palladium-catalyzed asymmetric hydrogenation of unprotected indoles2
• Reactant in enantioselective synthesis of fluorene derivatives via Friedel-Crafts reactions3
• Reactant in preparation of bis-indolyldihydroxybenzoquinones by addition indoles to dichlorobenzoquinone promoted by Bronsted acid4
• Reactant in reaction with hydroxypyrazolines5

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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