Basic information
- CAS
91833-77-1- Standard SMILES
CN(C)CCC1CN(C)C(=S)c2cnccc2O1- InChIKey
GTPMEASYQGIMLO-UHFFFAOYSA-N- Molecular formula
- C13H19N3OS
- Average molar mass
- 265.38 g/mol
- Monoisotopic mass
- 265.12488341
Names & identifiers
- Preferred name
- Pyrido(3,4-f)-1,4-oxazepine-5(2H)-thione, 2-(2-(dimethylamino)ethyl)-3,4-dihydro-4-methyl-
- IUPAC
- 2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,4-f][1,4]oxazepine-5-thione
- English name
- Rocastine
- Molecular formula
- C13H19N3OS
- Molecular weight
- 265.38
Names & synonyms
91833-77-1Pyrido(3,4-f)-1,4-oxazepine-5(2H)-thione, 2-(2-(dimethylamino)ethyl)-3,4-dihydro-4-methyl-2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,4-f][1,4]oxazepine-5-thioneSCHEMBL142130CHEMBL308421DTXSID30869086NS001217412-[2-(Dimethylamino)ethyl]-4-methyl-3,4-dihydropyrido[3,4-f][1,4]oxazepine-5(2H)-thioneRocastinePyrido[3,4-f]-1,4-oxazepine-5(2H)-thione, 2-[2-(dimethylamino)ethyl]-3,4-dihydro-4-methyl-
Database identifiers
- CAS
91833-77-1- PubChem CID
- 146342
- DTXSID
DTXSID30869086- ChEMBL
CHEMBL308421- Nikkaji
- J3.072.376G
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 298
Experimental & physicochemical properties
LogP1.08
Physicochemical properties
- Melting point
- 111 · 111-114 °C
- Boiling point
- 379 · 379.0±52.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- 9.11 · 9.11±0.28(Predicted)
- FDA UNII
- 3391 H2J6G4 · 3391H2J6G4
- 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
UsesAntihistaminic.
Suppliers1 total
北京博奥森生物技术有限公司400-901-9800 18611424007 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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