Basic information
- CAS
13448-22-1- Standard SMILES
CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1- InChIKey
XRYLGRGAWQSVQW-UHFFFAOYSA-N- Molecular formula
- C19H21ClN2S
- Average molar mass
- 344.9 g/mol
- Monoisotopic mass
- 344.1113975
Overview
Clorotepine is a dibenzothiepine.
Names & identifiers
- Preferred name
- Octoclothepine
- IUPAC
- 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
- English name
- Clorotepine
- Molecular formula
- C19H21ClN2S
- Molecular weight
- 344.9
Names & synonyms
OctoclothepineClotepin8-chloro-10-(4-methyl-1-piperazinyl)-10,11-dihydrodibenzo(b,f)thiepinclorothepinclothepineRefChem:928121ClorotepineOctoclothepinClothepin13448-22-1Clorotepine [INN]Clorotepina
Show more names
ChlorotepinOctclothepinePiperazine, 1-(8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methyl-
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine1-(8-Chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methylpiperazineCHEMBL64249E65W20MU7APiperazine, 1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-1-(8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazineClotepin; Clothepin; Octoclothepin; OctoclothepineVClorotepinum
Database identifiers
- CAS
13448-22-1- PubChem CID
- 1238
- DTXSID
DTXSID7048451- ChEMBL
CHEMBL64249- ChEBI
CHEBI:135459- UNII
- E65W20MU7A
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 31.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 399
Physicochemical properties
- Melting point
- 100 · 100-101 °C(Solv: ethanol (64-17-5))
- Boiling point
- 437.9 · 437.9±45.0 °C(Predicted)
- Density
- 1.1391 · 1.1391 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- pka
- 7.9 · 7.90±0.42(Predicted)
- FDA UNII
- 65 W20MU7A · E65W20MU7A
- Toxicity
- 50 orl-mus: · LD50 orl-mus: 78 mg/kg CCCCAK 48,144,83
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
- Toxicity
- LD50 orl-mus: 78 mg/kg CCCCAK 48,144,83
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers3 total
河南伊诺凯新材料有限公司15670530983 · [email protected]
东阳市求索医药科技有限公司17502510579 · [email protected]
上海芮晖化工科技有限公司021-31433387 15618786686 · [email protected]
Additional notes
DefinitionChEBI: Clorotepine is a dibenzothiepine.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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