2-Benzhydryl-3-quinuclidinone

HCID 425110CAS 32531-66-1

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Basic information

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 properties

XLogP: 3.8
Topological polar surface area: 20.3 Å²
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 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