6-Azaindole
Basic information
- CAS
271-29-4- Standard SMILES
c1cc2cc[nH]c2cn1- InChIKey
XLKDJOPOOHHZAN-UHFFFAOYSA-N- Molecular formula
- C7H6N2
- Average molar mass
- 118.14 g/mol
- Monoisotopic mass
- 118.05309819
Overview
structure in first source
Names & identifiers
- Preferred name
- 6-Azaindole
- IUPAC
- 1H-pyrrolo[2,3-c]pyridine
- English name
- 6-Azaindole
- Molecular formula
- C7H6N2
- Molecular weight
- 118.14
Names & synonyms
6-AZAINDOLERefChem:4392601H-pyrrolo[2,3-c]pyridine271-29-41,6-Diazaindene6H-PYRROLO[2,3-C]PYRIDINE1H-Pyrrolo(2,3-c)pyridineMFCD01686899271-28-3pyrrolo[2,3-c]pyridineSCHEMBL12470SCHEMBL72252
Show more names
6-Azaindol6-Aza-1H-indole6-Azaindole, 98+%Harmyrine 1,6-Diazaindene6-Azaindole,1H-pyrrolo[2,3-c]pyridine1H-PYRROLO[2,3-C]PYRIDINE 6-AZAINDOLE1H-Pyrrolo[2,3-c]pyridine (6CI, 7CI, 8CI, 9CI, ACI)
SCHEMBL72253SCHEMBL74755SCHEMBL74756SCHEMBL111582SCHEMBL843527orb3029481CHEMBL5208607SCHEMBL22959960
Database identifiers
- CAS
271-29-4- PubChem CID
- 9219
- DTXSID
DTXSID20181562- ChEMBL
CHEMBL5208607- EC Number
- 664-233-5
- Nikkaji
- J1.862.984D、J72.956F
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 28.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 103
Physicochemical properties
- Melting point
- 136 · 136-137°C
- Boiling point
- 295.8 · 295.8±13.0 °C(Predicted)
- Density
- 1.242 · 1.242±0.06 g/cm3(Predicted)
- RTECS
- 8720000 · UY8720000
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- form
- Solid
- pka
- 14.66 · 14.66±0.30(Predicted)
- Appearance
- Off-white to light brown Solid
- Water Solubility
- Soluble in water (hardly), methanol and chloroform.
- Sensitive
- Air & Light Sensitive
- InChI
- InChI=1S/C7H6N2/c1-3-8-5-7-6(1)2-4-9-7/h1-5,9H
- InChIKey
- XLKDJOPOOHHZAN-UHFFFAOYSA-N
- SMILES
- C1=NC=CC2C=CNC1=2
- CAS DataBase Reference
- 271 · 271-29-4(CAS DataBase Reference)
- UNSPSC Code
- 12352200 · 12352200
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
Danger
H302 (92.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 51 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (92.2%)
Safety data
- wgk
- WGK 3
- hs_code
- 29339980
- Toxicity
- mouse,LD50,intraperitoneal,12mg/kg (12mg/kg),Journal of Medicinal Chemistry. Vol. 6, Pg. 480, 1963.
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses6-Azaindole is an indole derivative and useful synthetic intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
46 records
Compound notes
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