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614-96-0 molecular structure
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5-methyl-1H-indole

ChemBase ID: 68204
Molecular Formular: C9H9N
Molecular Mass: 131.17446
Monoisotopic Mass: 131.07349929
SMILES and InChIs

SMILES:
[nH]1ccc2cc(ccc12)C
Canonical SMILES:
Cc1ccc2c(c1)cc[nH]2
InChI:
InChI=1S/C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6,10H,1H3
InChIKey:
YPKBCLZFIYBSHK-UHFFFAOYSA-N

Cite this record

CBID:68204 http://www.chembase.cn/molecule-68204.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-1H-indole
IUPAC Traditional name
5-methylindole
Synonyms
5-Methylindole
NSC 522562
5-Methylindole
5-Methyl-1H-indole
5-甲基吲哚
CAS Number
614-96-0
EC Number
210-400-9
MDL Number
MFCD00005680
Beilstein Number
2228
PubChem SID
24853330
162033936
PubChem CID
11798
11978
CHEMBL
112462
Chemspider ID
11483
Wikipedia Title
5-Methylindole

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.698608  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 17.425344 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
58-61 °C expand Show data source
58-61°C expand Show data source
60-62 °C(lit.) expand Show data source
60-62°C expand Show data source
Boiling Point
100°C/3mm expand Show data source
Hydrophobicity(logP)
2.631 expand Show data source
Storage Warning
IRRITANT expand Show data source
Light Sensitive expand Show data source
Light Sensitive/Keep Cold 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
26-37 expand Show data source
R 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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C9H9N expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 222410 external link
Packaging
1 g in glass bottle
Application
Reactant for preparation of:
• Pharmaceutically active 2-oxo-1-pyrrolidine analogues1
• Potential anticancer immunomodulators2
• Preparation of antifungal agents3
• Sodium-dependent glucose co-transporter 2 (SGLT2) inhibitors for the management of hyperglycemia in diabetes4
• IL2-inducible T-cell kinase (ITK) inhibitors5
• Checkpoint 1 kinase inhibitors6
• CRTh2 antagonists7
• Inhibitors of human immunodeficiency virus type 1 (HIV-1) attachment8
• Agonists of the histamine H4 receptor9
• Monoamine reuptake inhibitors10

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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