Basic information
- CAS
53-89-4- Standard SMILES
CN1CCC(n2[nH]c(-c3ccccc3)c(Cc3ccccc3)c2=O)CC1- InChIKey
KMGARVOVYXNAOF-UHFFFAOYSA-N- Molecular formula
- C22H25N3O
- Average molar mass
- 347.5 g/mol
- Monoisotopic mass
- 347.19976243
Overview
Benzpiperylone is a member of pyrazoles and a ring assembly.
Names & identifiers
- Preferred name
- Benzpiperylon
- IUPAC
- 4-benzyl-2-(1-methylpiperidin-4-yl)-5-phenyl-1H-pyrazol-3-one
- English name
- benzpiperylone
- Molecular formula
- C22H25N3O
- Molecular weight
- 347.4534
Names & synonyms
BenzpiperyloneBENZPIPERYLON53-89-4TelonBenzopiperilonePPBPBenzpiperilonaKB 95BenzpiperylonumNSC-73254Benzopiperylone7NHY63BKIV
Show more names
Reubenil4-(benzyl)-2-(1-methyl-4-piperidyl)-5-phenyl-1H-pyrazol-3-one2-(1-methylpiperidin-4-yl)-5-phenyl-4-(phenylmethyl)-1H-pyrazol-3-one
KB-95DTXSID90201044RefChem:118818DTXCID90123535200-187-0BenzpiperiloneBenzometanReublonil
Database identifiers
- CAS
53-89-4- PubChem CID
- 98514
- DTXSID
DTXSID90201044- ChEMBL
CHEMBL1416586- ChEBI
CHEBI:135469- UNII
- 7NHY63BKIV
- EC Number
- 200-187-0
- Nikkaji
- J5.240J
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 35.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 524
Physicochemical properties
- Melting point
- 182 °C · 182°C (rough estimate)
- Boiling point
- 482 °C · 482°C (rough estimate)
- Density
- 1.1172 · 1.1172 (rough estimate)
- refractive index
- 1.618 · 1.6180 (estimate)
- pka
- 6.73 · 6.73, 9.13(at 25℃)
- color
- Crystals from ethanol
- FDA UNII
- 7 NHY63BKIV · 7NHY63BKIV
- Toxicity
- 50 in · LD50 in mice, rats, rabbits (mg/kg): 160, 160, 83 i.v.; 1880, 2700, 1700 orally (Cerletti)
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 in mice, rats, rabbits (mg/kg): 160, 160, 83 i.v.; 1880, 2700, 1700 orally (Cerletti)
Chemistry & industry
Applications
UsesBenzpiperylone (KB 95) is a synthetic drug with potent anti-inflammatory properties.
Suppliers6 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
上海杰股生物科技有限公司021-51698675 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Additional notes
DefinitionChEBI: Benzpiperylone is a ring assembly and a member of pyrazoles.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…