1H,2H,3H,4H,5H,6H-azepino(4,5-b)indole
Basic information
- CAS
7546-78-3- Standard SMILES
c1ccc2c3c([nH]c2c1)CCNCC3- InChIKey
NGUNYFTXLWTSNC-UHFFFAOYSA-N- Molecular formula
- C12H14N2
- Average molar mass
- 186.25 g/mol
- Monoisotopic mass
- 186.11569846
Names & identifiers
- Preferred name
- 1H,2H,3H,4H,5H,6H-azepino(4,5-b)indole
- IUPAC
- 1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
- English name
- Azepino[4,5-b]indole, 1,2,3,4,5,6-hexahydro-
- Molecular formula
- C12H14N2
- Molecular weight
- 186.25
Names & synonyms
1H,2H,3H,4H,5H,6H-AZEPINO[4,5-B]INDOLE1H,2H,3H,4H,5H,6H-azepino(4,5-b)indoleRefChem:437672982-798-91,2,3,4,5,6-hexahydroazepino[4,5-b]indole7546-78-3Azepino[4,5-b]indole, 1,2,3,4,5,6-hexahydro-CHEMBL310620Azepino(4,5-b)indolSCHEMBL224288SCHEMBL224289SCHEMBL757333
Show more names
SCHEMBL2969741SCHEMBL3045846SCHEMBL5364498SCHEMBL29736160DTXSID60274826NGUNYFTXLWTSNC-UHFFFAOYSA-NHAA54678BDBM50130072
Database identifiers
- CAS
7546-78-3- PubChem CID
- 27557
- DTXSID
DTXSID60274826- ChEMBL
CHEMBL310620- EC Number
- 982-798-9
- Nikkaji
- J383.809I
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 27.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 204
Physicochemical properties
- Melting point
- 189 · 189-192 °C
- Boiling point
- 371.1 · 371.1±32.0 °C(Predicted)
- Density
- 1.146 · 1.146±0.06 g/cm3(Predicted)
- pka
- 17.73 · 17.73±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
2 records
Compound notes
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