Basic information
- CAS
3189-13-7- Standard SMILES
COc1ccc2cc[nH]c2c1- InChIKey
QJRWYBIKLXNYLF-UHFFFAOYSA-N- Molecular formula
- C9H9NO
- Average molar mass
- 147.17 g/mol
- Monoisotopic mass
- 147.06841391
Names & identifiers
- Preferred name
- 6-Methoxy-1H-indole
- IUPAC
- 6-methoxy-1H-indole
- English name
- 6-Methoxyindole
- Molecular formula
- C9H9NO
- Molecular weight
- 147.17
Names & synonyms
6-Methoxyindole6-Methoxy-1H-indole1H-Indole, 6-methoxy-Indole, 6-methoxy-NSC 925172KJ86X9T9REINECS 221-689-6NSC-92517DTXSID30185738RefChem:104909DTXCID70108229QJRWYBIKLXNYLF-UHFFFAOYSA-N
Show more names
SW-62SWF-62AKOS JY20826926-MethoxylindoleMETHOXYINDOLE(6-)Methoxyindole,96%
3189-13-76-Methoxy indole1H-Indol-6-yl methyl etherMFCD00022780MLS000689267HMS2718O18STK893352NCGC00245927-01
Database identifiers
- CAS
3189-13-7- PubChem CID
- 76659
- DTXSID
DTXSID30185738- ChEMBL
CHEMBL1561619- UNII
- 2KJ86X9T9R
- EC Number
- 221-689-6
- Nikkaji
- J258.250C
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 25 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 138
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Solubility15.3 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 90 · 90-92 °C (lit.)
- Boiling point
- 105 °C · 105°C 0,2mm
- Density
- 1.169 · 1.169±0.06 g/cm3(Predicted)
- Flash point
- 105 °C/0.2mm · 105°C/0.2mm
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Methanol (Slightly)
- pka
- 17.22 · 17.22±0.30(Predicted)
- form
- Shiny Crystals
- color
- White
- Sensitive
- Light Sensitive
- BRN
- 116483 · 116483
- InChI
- InChI=1S/C9H9NO/c1-11-8-3-2-7-4-5-10-9(7)6-8/h2-6,10H,1H3
- InChIKey
- QJRWYBIKLXNYLF-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=CC(OC)=C2)C=C1
- CAS DataBase Reference
- 3189 · 3189-13-7(CAS DataBase Reference)
- FDA UNII
- 2 KJ86X9T9R · 2KJ86X9T9R
- NIST Chemistry Reference
- 6 · Indole, 6-methoxy-(3189-13-7)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant/Keep Cold
- HazardClass
- IRRITANT, LIGHT SENSITIVE
- HS Code
- 29339900 · 29339900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): 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 44 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 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant/Keep Cold
- safety_code
- 26-36
- hazard_class
- IRRITANT, LIGHT SENSITIVE
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses6-Methoxyindole was used to study the fluorescence of protonated excited-state forms of serotonin and other related compounds in acid. It was used in the preparation of:tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles, potential anticancer immunomodulatorindolylindazoles and indolylpyrazolopyridines, interleukin-2 inducible T cell kinase inhibitorsdiindolyloxyindoles, anticancer agentsbenzoylpiperazinyl-indolyl ethane dione derivatives, HIV-1 inhibitors3-aroylindoles as anticancer agentsindolyl and isoquinolinyl anthranilates, PPARδ partial agonistsheteroaryl ketones, VEGFR-2 inhibitors
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
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Related reactions
53 records
Compound notes
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