Basic information
- CAS
51805-82-4- Standard SMILES
CN1C2CCC1[C@@H]1[C@H](C2)c2ccccc2[C@@H]1O- InChIKey
GRQXEJOBDLWUGQ-HJBRBHBJSA-N- Molecular formula
- C15H19NO
- Average molar mass
- 229.32 g/mol
- Monoisotopic mass
- 229.14666423
Names & identifiers
- Preferred name
- 11-Methyl-4b,5,6,7,8,9,9a,10-octahydro-6,9-epiminobenzo(a)azulen-10-ol
- IUPAC
- (2S,3R,10S)-15-methyl-15-azatetracyclo[10.2.1.02,10.04,9]pentadeca-4,6,8-trien-3-ol
- English name
- (4bS)-4bα,5,6,7,8,9,9aα,10-Octahydro-11-methyl-6β,9β-epiminobenz[a]azulen-10β-ol
- Molecular formula
- C15H19NO
- Molecular weight
- 229.32
Names & synonyms
51805-82-4DTXSID4096613111-Methyl-4b,5,6,7,8,9,9a,10-octahydro-6,9-epiminobenzo[a]azulen-10-ol11-Methyl-4b,5,6,7,8,9,9a,10-octahydro-6,9-epiminobenzo(a)azulen-10-olRefChem:1057371DTXCID901393780Benz(a)azulen-6,9-imin-10-ol, 4b,5,6,7,8,9,9a,10-octahydro-11-methyl-, (4bS-(4b-alpha,6-beta,9-beta,9a-alpha,10-beta))-(4bS,9aS,10R)-11-methyl-4b,5,6,7,8,9,9a,10-octahydro-6,9-epiminobenzo[a]azulen-10-olReaxys ID: 1535681(4bS)-4bα,5,6,7,8,9,9aα,10-Octahydro-11-methyl-6β,9β-epiminobenz[a]azulen-10β-olBenz[a]azulen-6,9-imin-10-ol, 4b,5,6,7,8,9,9a,10-octahydro-11-methyl-, [4bS-(4bα,6β,9β,9aα,10β)]- (9CI)
Database identifiers
- CAS
51805-82-4- PubChem CID
- 40133
- DTXSID
DTXSID40966131
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 23.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 318
Physicochemical properties
- Boiling point
- 378.3 · 378.3±42.0 °C(Predicted)
- Density
- 1.175 · 1.175±0.06 g/cm3(Predicted)
- pka
- 13.96 · 13.96±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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