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3420/2/8 molecular structure
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6-methyl-1H-indole

ChemBase ID: 11718
Molecular Formular: C9H9N
Molecular Mass: 131.17446
Monoisotopic Mass: 131.07349929
SMILES and InChIs

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

Cite this record

CBID:11718 http://www.chembase.cn/molecule-11718.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
3420/2/8
3420-02-8
MDL Number
MFCD00005682
Beilstein Number
109708
PubChem SID
24854801
160975025
PubChem CID
137928

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.636147  H Acceptors
H Donor LogD (pH = 5.5) 2.5854292 
LogD (pH = 7.4) 2.5854292  Log P 2.5854292 
Molar Refractivity 42.1857 cm3 Polarizability 17.424995 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
203 - 205°C expand Show data source
29-32°C expand Show data source
29-32°C expand Show data source
Boiling Point
112 °C/5 mmHg(lit.) expand Show data source
112°C/5mm expand Show data source
112°C/5mm expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
110 °C expand Show data source
230 °F expand Show data source
Density
1.059 expand Show data source
1.059 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.607 expand Show data source
1.6071 expand Show data source
n20/D 1.607(lit.) expand Show data source
Hydrophobicity(logP)
2.631 expand Show data source
Storage Warning
IRRITANT, LIGHT SENSITIVE expand Show data source
Irritant/Stench/Light Sensitive/Store under Argon/Keep Cold expand Show data source
Light Sensitive 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
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
tech expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C9H9N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 246328 external link
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 external link
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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