2-Methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepine
Basic information
- CAS
318237-73-9- Standard SMILES
Cc1nc2c([nH]1)CCNc1ccccc1-2- InChIKey
QUNIZYMESYDMBI-UHFFFAOYSA-N- Molecular formula
- C12H13N3
- Average molar mass
- 199.25 g/mol
- Monoisotopic mass
- 199.11094743
Names & identifiers
- Preferred name
- 2-Methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepine
- IUPAC
- 2-methyl-3,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepine
- English name
- 2-Methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepine
- Molecular formula
- C12H13N3
- Molecular weight
- 199.25
Names & synonyms
318237-73-92-Methyl-1,4,5,6-tetrahydrobenzo[b]imidazo[4,5-d]azepine2-Methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepine2-methyl-3,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepineMFCD11046543Conivaptan intConivaptan impurity CSCHEMBL1496025SCHEMBL7023062DTXSID80462980QUNIZYMESYDMBI-UHFFFAOYSA-N2-Methyl-1,4,5,6-tetrahydro-1,3,6-triaza-benzo[e]azulene
Show more names
Conivaptan-3Conivaptan Impurity 9Conivaptan hydrochkoride Impurity C"1,4,5,6-tetrahydro-2-methyl-Imidazo[4,5-d]benzazepine"
Conivaptan Hydrochloride impurity CAKOS006307349EBC-152145AC-26779BS-49657DB-068531CS-0323610F19326
Database identifiers
- CAS
318237-73-9- PubChem CID
- 11344656
- DTXSID
DTXSID80462980- Nikkaji
- J2.033.016C
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 40.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 231
Physicochemical properties
- Melting point
- 178 · 178-180 ºC
- Boiling point
- 529.2 · 529.2±19.0 °C(Predicted)
- Density
- 1.188 · 1.188
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- 14.52 · 14.52±0.20(Predicted)
- Appearance
- Light brown to brown Solid
- InChI
- InChI=1S/C12H13N3/c1-8-14-11-6-7-13-10-5-3-2-4-9(10)12(11)15-8/h2-5,13H,6-7H2,1H3,(H,14,15)
- InChIKey
- QUNIZYMESYDMBI-UHFFFAOYSA-N
- SMILES
- N1C2=CC=CC=C2C2NC(C)=NC=2CC1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-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.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses2-Methyl-1,4,5,6-tetrahydrobenzo[b]imidazo[4,5-d]azepine is an impurity of Conivaptan(C384700). Conivaptan is used in the treatment of congestive heart failures.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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