Rocastine
Basic information
- CAS
91833-49-7- Standard SMILES
CN(C)CCC1CN(C)C(=S)c2cccnc2O1- InChIKey
DPPDPATYPQFYDL-UHFFFAOYSA-N- Molecular formula
- C13H19N3OS
- Average molar mass
- 265.38 g/mol
- Monoisotopic mass
- 265.12488341
Overview
RN given refers to parent cpd; structure given in first source
Names & identifiers
- Preferred name
- Rocastine
- IUPAC
- 2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione
- English name
- 2-[2-(Dimethylamino)ethyl]-3,4-dihydro-4-methylpyrido[3,2-f]-1,4-oxazepine-5(2H)-thione
- Molecular formula
- C13H19N3OS
- Molecular weight
- 265.37
Names & synonyms
Rocastine91833-49-7RocastinaRocastinum3391H2J6G4Pyrido(3,2-f)-1,4-oxazepine-5(2H)-thione, 2-(2-(dimethylamino)ethyl)-3,4-dihydro-4-methyl-RefChem:1797492-(2-(dimethylamino)ethyl)-2,3-dihydro-4-methylpyrido(3,2-f)-1,4-oxazepine-5(4H)-thioneAHR-11325Rocastine [INN]104609-87-22-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione
Show more names
2-[2-(Dimethylamino)ethyl]-3,4-dihydro-4-methylpyrido[3,2-f]-1,4-oxazepine-5(2H)-thione2-[2-(Dimethylamino)ethyl]-3,4-dihydro-4-methylpyrido[3,2-f][1,4]oxazepine-5(2H)-thionePyrido[3,2-f]-1,4-oxazepine-5(2H)-thione, 2-[2-(dimethylamino)ethyl]-3,4-dihydro-4-methyl-
Rocastinum [Latin]Rocastina [Spanish]SCHEMBL142131CHEMBL305775orb1706700SCHEMBL29832044UNII-3391H2J6G4DTXSID50874470
Database identifiers
- CAS
91833-49-7- PubChem CID
- 57520
- DTXSID
DTXSID50874470- ChEMBL
CHEMBL305775- UNII
- 3391H2J6G4
- Nikkaji
- J425.564J
Properties
Computed structural properties
- XLogP
- 1.5
- 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
- 130 · 130-133 °C
- Boiling point
- 379 · 379.0±52.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- pka
- 9.18 · 9.18±0.28(Predicted)
- FDA UNII
- 3391 H2J6G4 · 3391H2J6G4
Chemistry & industry
Applications
UsesRocastine is a selective, nonsedating H1 antagonist, acting as an antihistamine.
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Compound notes
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