1,2,3,4,12,12A-Hexahydro-12-hydroxy-12-PH-pyrido(1,2-B)(2)benzazepin-6(11H)-one
Basic information
- CAS
53268-28-3- Standard SMILES
O=C1c2ccccc2CC(O)(c2ccccc2)C2CCCCN12- InChIKey
IEJDCBQAEWNQAY-UHFFFAOYSA-N- Molecular formula
- C20H21NO2
- Average molar mass
- 307.4 g/mol
- Monoisotopic mass
- 307.15722891
Names & identifiers
- Preferred name
- 1,2,3,4,12,12A-Hexahydro-12-hydroxy-12-PH-pyrido(1,2-B)(2)benzazepin-6(11H)-one
- IUPAC
- 6-hydroxy-6-phenyl-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepin-12-one
- English name
- 10-hydroxy-10-phenyl-1-azatricyclo[9.4.0.0^{3,8}]pentadeca-3(8),4,6-trien-2-one
- Molecular formula
- C20H21NO2
- Molecular weight
- 307.39
Names & synonyms
1,2,3,4,12,12A-HEXAHYDRO-12-HYDROXY-12-PH-PYRIDO(1,2-B)(2)BENZAZEPIN-6(11H)-ONERefChem:41043153268-28-3668-122-26-hydroxy-6-phenyl-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepin-12-oneAKOS024324346ST5044579310-hydroxy-10-phenyl-1-azatricyclo[9.4.0.0^{3,8}]pentadeca-3(8),4,6-trien-2-onePyrido[1,2-b][2]benzazepin-6(2H)-one, 1,3,4,11,12,12a-hexahydro-12-hydroxy-12-phenyl-
Database identifiers
- CAS
53268-28-3- PubChem CID
- 3390945
- EC Number
- 668-122-2
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 445
Physicochemical properties
- Boiling point
- 510.5 · 510.5±50.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- 13.24 · 13.24±0.20(Predicted)
- Symbol(GHS)
- 6 · GHS06,GHS09
- Signal word
- Danger
- Hazard statements
- 301 · H301-H400
- Precautionary statements
- 273 · P273-P391-P501-P264-P270-P301+P310-P321-P330-P405-P501
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
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS09
- Hazard statements
- H301-H400
- Precautionary statements
- P273-P391-P501-P264-P270-P301+P310-P321-P330-P405-P501
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Related reactions
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Compound notes
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