5-Methylindole
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Basic information
- CAS
614-96-0- Standard SMILES
Cc1ccc2[nH]ccc2c1- InChIKey
YPKBCLZFIYBSHK-UHFFFAOYSA-N- Molecular formula
- C9H9N
- Average molar mass
- 131.17 g/mol
- Monoisotopic mass
- 131.07349929
Overview
structure given in first source
Names & identifiers
- Preferred name
- 5-Methylindole
- IUPAC
- 5-methyl-1H-indole
- English name
- 5-Methylindole
- Molecular formula
- C9H9N
- Molecular weight
- 131.17
Names & synonyms
5-METHYLINDOLE614-96-0DTXSID6060638KT52363RI5NSC-522562RefChem:537284DTXCID2043030210-400-95-Methyl-1H-indole1H-Indole, 5-methyl-Indole, 5-methyl-5-Methylindol
Show more names
5-METLYLINDOLEAKOS JY20829555-Methylindole>5-Methylindole,99%1H-Indole,5-methyl-
5-methyl indoleMFCD000056805-methyl-indoleNSC 522562UNII-KT52363RI55-Methylindole, 99%916979-65-2ZINC1605250
Database identifiers
- CAS
614-96-0- PubChem CID
- 11978
- DTXSID
DTXSID6060638- ChEMBL
CHEMBL112462- UNII
- KT52363RI5
- EC Number
- 210-400-9
- Nikkaji
- J45.591A
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 15.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 122
Experimental & physicochemical properties
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP2.67
Physicochemical properties
- Melting point
- 60 · 60-62 °C (lit.)
- Boiling point
- 100 °C/3mm · 100°C/3mm
- Density
- 1.0202 · 1.0202
- refractive index
- 1.607 · 1.6070 (estimate)
- Flash point
- 100 °C/3mm · 100°C/3mm
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 17.17 · 17.17±0.30(Predicted)
- form
- Crystalline Solid
- color
- White to slightly beige
- Water Solubility
- Insoluble in water.
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.1% (1 of 47) of reports.
Warning
H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- UN3335
- hs_code
- 29339900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Light Sensitive/Keep Cold
- safety_code
- 26-36-24/25
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemistry & industry
Applications
Uses5-Methylindole is used as reactant for preparation of pharmaceutically active 2-oxo-1-pyrrolidine analogues, potential anticancer immunomodulators, IL2-inducible T-cell kinase (ITK) inhibitors and CRTh2 antagonists.
Uses5-Methylindole is used in the synthesis of novel protein kinase inhibitors.
General DescriptionThe binding of 5-methylindole (inducer) to the Escherichia coli trp repressor has been studied. The mass analyzed threshold ionization spectra of jetcooled 5-methylindole (5MI) has also been studied.
Upstream & downstream products
Upstream raw materials
Related reactions
31 records
Compound notes
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