CAS 132-17-2|BENZTROPINE MESYLATE|3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane; methanesulfonic acid|3-(Diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane methane sulfonate|Benztropine me...

General Information

Structure

Molecular Formula

C₂₂H₂₉NO₄S

Molecular Mass

403.53496

Exact Mass

403.18172941

Charge

InChI

InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)

InChIKey

CPFJLLXFNPCTDW-UHFFFAOYSA-N

Canonic Smiles

CS(=O)(=O)O.CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccccc1

Isomeric Smiles

CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccccc1.CS(=O)(=O)O

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.79359984

LogD (pH = 7.4)

2.0576518

Log P

4.1854005

Molar Refractivity

94.2404

Polarizability

37.30829

Polar Surface Area

12.47

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

BENZTROPINE MESYLATE3-(Diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane methane sulfonateBenztropine methanesulfonateBenzotropine MesylateCogentin, Cogentinol(3-endo)-3-(Diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane Methanesulfonate3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane; methanesulfonic acid

IUPAC name

3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane; methanesulfonic acid

IUPAC Traditional name

@benztropine mesylate benztropine; methanesulfonic acid

Names and Identifiers

Registration numbers

CAS Number

132-17-2

EC Number

205-048-8

PubChem CID

238053