2-Benzhydryl-3-quinuclidinone
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Basic information
- CAS
32531-66-1- Standard SMILES
O=C1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1- InChIKey
PQSXXBSNZJLXMQ-UHFFFAOYSA-N- Molecular formula
- C20H21NO
- Average molar mass
- 291.4 g/mol
- Monoisotopic mass
- 291.16231429
Overview
See also: 2-(Diphenylmethyl)-1-azabicyclo[2,2,2]octan-3-one (annotation moved to).
Names & identifiers
- Preferred name
- 2-Benzhydryl-3-quinuclidinone
- IUPAC
- 2-benzhydryl-1-azabicyclo[2.2.2]octan-3-one
- English name
- 2-(DIPHENYLMETHYL)-QUINUCLIDIN-3-ONE
- Molecular formula
- C20H21NO
- Molecular weight
- 291.39
Names & synonyms
2-benzhydryl-3-quinuclidinoneRefChem:4655252-benzhydrylquinuclidin-3-one32531-66-12-(DIPHENYLMETHYL)-QUINUCLIDIN-3-ONEMFCD082746922-(Diphenylmethyl)-1-azabicyclo[2.2.2]octan-3-one2-benzhydryl-1-azabicyclo[2.2.2]octan-3-oneDTXSID70329912Racemic 2-benzhydryl-3-quinuclidinoneCS-03278631-Azabicyclo[2.2.2]octan-3-one, 2-(diphenylmethyl)-
Show more names
Maropitant internate 1Maropitant intermediate 23-Benzhydrylquinuclidine-3-one2-benzhydrylquinuclidin-3-one(WXG03235)2-(Diphenylmethyl)-1-azabicyclo[2,2,2]octan-3-one
SCHEMBL2781629SCHEMBL7214085CHEMBL4471312WLZ5185AS-78209SY045585P20735F727278
Database identifiers
- CAS
32531-66-1- PubChem CID
- 425110
- DTXSID
DTXSID70329912- ChEMBL
CHEMBL4471312- Nikkaji
- J2.861.963D
Properties
Computed structural propertiesFilling in
- XLogP
- 3.8
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 369
Physicochemical properties
- Boiling point
- 432.8 · 432.8±28.0 °C(Predicted)
- Density
- 1.17 · 1.17±0.1 g/cm3(Predicted)
- pka
- 6.19 · 6.19±0.40(Predicted)
- Water Solubility
- 26 mg/L · 26mg/L at 25℃
- InChI
- InChI=1S/C20H21NO/c22-20-17-11-13-21(14-12-17)19(20)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-19H,11-14H2
- InChIKey
- PQSXXBSNZJLXMQ-UHFFFAOYSA-N
- SMILES
- N12CCC(CC1)C(=O)C2C(C1=CC=CC=C1)C1=CC=CC=C1
- LogP
- 4.36 · 4.36
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 410 · H410-H315
- Precautionary statements
- 273 · P273-P391-P501-P264-P280-P302+P352-P321-P332+P313-P362
- REACH Registrations
- Active
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,GHS09
- Hazard statements
- H410-H315
- REACH Registrations
- Active
- Precautionary statements
- P273-P391-P501-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
Uses2-Diphenylmethylquinine-3-one is a ketone derivative that can be used as a pharmaceutical intermediate.
Upstream & downstream products
Upstream raw materials
Related reactions
8 records
Compound notes
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