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Benztropine Mesylate
CAS: 132-17-2 | C22H29NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
132-17-2
Molecular Formula:
C22H29NO4S
Molecular Mass:
403.54 g/mol
Names and Synonyms:
Benztropine Mesylate
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 mesylate
Benztropine methanesulfonate
Cobrentin methanesulfonate
Cogentin methanesulfonate
3-Diphenylmethoxytropane mesylate
3-Diphenylmethoxytropane methanesulfonate
Tropine benzohydryl ether methanesulfonate
Benzotropine mesylate
Cogentin
Cogentinol
NSC 169913
NSC 42199
Identifiers:
SMILES:
CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O
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+;
Key Properties
Melting Point
143 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 403.54 g/mol | CAS Common Chemistry |
| 403.54400000000015 g/mol | RDKit | |
| 403.18172940799997 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C.O(C(C=1C=CC=CC1)C=2C=CC=CC2)C3CC4N(C)C(CC4)C3 | CAS Common Chemistry |
| 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+; | CAS Common Chemistry |
| InChI Key | InChIKey=CPFJLLXFNPCTDW-BWSPSPBFNA-N | CAS Common Chemistry |
| Melting Point | 143 °C | CAS Common Chemistry |
| Name | Benztropine mesylate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| LogP | 3.921800000000003 | RDKit |
| Molar Refractivity | 110.87960000000008 | RDKit |
