Basic information
- CAS
57458-46-5- Standard SMILES
CN1C2CCC1[C@H]1Cc3ccccc3[C@H]1C2- InChIKey
DQOCUOSYTMEEEY-YTELLUSKSA-N- Molecular formula
- C15H19N
- Average molar mass
- 213.32 g/mol
- Monoisotopic mass
- 213.15174961
Names & identifiers
- Preferred name
- 11-Methyl-4b,5,6,7,8,9,9a,10-octahydro-6,9-epiminobenzo(a)azulene
- IUPAC
- (2S,10S)-15-methyl-15-azatetracyclo[10.2.1.02,10.04,9]pentadeca-4,6,8-triene
- English name
- (4bR)-4bβ,5,6,7,8,9,9aβ,10-Octahydro-11-methyl-6α,9α-epiminobenz[a]azulene
- Molecular formula
- C15H19N
- Molecular weight
- 213.32
Names & synonyms
57458-46-5DTXSID4097293411-Methyl-4b,5,6,7,8,9,9a,10-octahydro-6,9-epiminobenzo(a)azulene11-Methyl-4b,5,6,7,8,9,9a,10-octahydro-6,9-epiminobenzo[a]azuleneRefChem:1057373DTXCID901400393BRN 1573489Benz(a)azulen-6,9-imine, 4b,5,6,7,8,9,9a-octahydro-11-methyl-, (4bR-(4b-alpha,6-beta,9-beta,9a-alpha))-(4bS,9aS)-11-methyl-4b,5,6,7,8,9,9a,10-octahydro-6,9-epiminobenzo[a]azulene(4bR)-4bβ,5,6,7,8,9,9aβ,10-Octahydro-11-methyl-6α,9α-epiminobenz[a]azuleneBenz[a]azulen-6,9-imine, 4a,5,6,7,8,9,9a,10-octahydro-11-methyl-, [4bR-(4bα,6β,9β,9aα)]- (9CI)
Database identifiers
- CAS
57458-46-5- PubChem CID
- 40142
- DTXSID
DTXSID40972934
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 3.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 287
Physicochemical properties
- Boiling point
- 310.3 · 310.3±41.0 °C(Predicted)
- Density
- 1.077 · 1.077±0.06 g/cm3(Predicted)
- pka
- 11.5 · 11.50±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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