chempirical

Benztropine mesylate

C22H29NO4SCAS 132-17-2403.54 g/mol

Open in Covalent MOL file
NOSOOOH
EtherSulfonic acidTertiary amine

Properties

Molecular formula
C22H29NO4S
Molar mass
403.54 g/mol
Exact mass
403.1817 Da
Melting point
143 °C
logP
3.92Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4
Stereocentres
R, S, rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
132-17-2
SMILES
CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O
InChIKey
CPFJLLXFNPCTDW-BWSPSPBFNA-N
InChI
InChI=1/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)/t18-,19+,20+;

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

18 names · show all
  • 8-Azabicyclo[3.2.1]octane, 3-(diphenylmethoxy)-8-methyl-, (3-endo)-, methanesulfonate (1:1)
  • 1αH,5αH-Tropane, 3α-(diphenylmethoxy)-, methanesulfonate
  • 8-Azabicyclo[3.2.1]octane, 3-(diphenylmethoxy)-8-methyl-, endo-, methanesulfonate
  • 8-Azabicyclo[3.2.1]octane, 3-(diphenylmethoxy)-8-methyl-, (3-endo)-, methanesulfonate
  • MK 02
  • Benzatropine methanesulfonate
  • Benzotropine methanesulfonate
  • Benztropine methanesulfonate
  • Cobrentin methanesulfonate
  • Cogentin methanesulfonate
  • 3-Diphenylmethoxytropane mesylate
  • 3-Diphenylmethoxytropane methanesulfonate
  • Tropine benzohydryl ether methanesulfonate
  • Benzotropine mesylate
  • Cogentin
  • Cogentinol
  • NSC 169913
  • NSC 42199

Work with Benztropine mesylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Methanesulfonic acid75-75-2Free acid Dihydroergotamine mesylate6190-39-2Salt Deferoxamine mesylate138-14-7Salt Doxazosin mesylate77883-43-3Salt Bromocriptine mesylate22260-51-1Salt Tricaine methanesulfonate886-86-2Salt Almitrine bismesylate29608-49-9Salt Gabexate mesilate56974-61-9Salt Imatinib mesylate220127-57-1Salt Phentolamine methanesulfonate65-28-1Salt Nafamostat mesylate82956-11-4Salt Nelfinavir mesylate159989-65-8Salt

Similar compounds

Atropine sulfate55-48-151 % similar Hyoscyamine sulfate620-61-151 % similar (-)-Atropine101-31-549 % similar (±)-Atropine51-55-849 % similar (±)-Homatropine87-00-349 % similar Atropine sulfate monohydrate5908-99-648 % similar Benzeneacetic acid, α-(hydroxymethyl)-, (αS)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, sulfate, hydrate (2:1:2)6835-16-148 % similar Hyoscyamine hydrobromide306-03-647 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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