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Molecule
Benztropine Mesylate
CAS: 132-17-2 · C22H29NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 132-17-2
- Molecular Formula
- C22H29NO4S
- Molecular Mass
- 403.54 g/mol
Identifiers
CAS Registry Number
132-17-2
SMILES
CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O
InChI Key
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+;
Names and Synonyms
- Benztropine Mesylate Common Name
- 8-Azabicyclo[3.2.1]octane, 3-(diphenylmethoxy)-8-methyl-, (3-endo)-, methanesulfonate (1:1) Synonym
- 1αH,5αH-Tropane, 3α-(diphenylmethoxy)-, methanesulfonate Synonym
- 8-Azabicyclo[3.2.1]octane, 3-(diphenylmethoxy)-8-methyl-, endo-, methanesulfonate Synonym
- 8-Azabicyclo[3.2.1]octane, 3-(diphenylmethoxy)-8-methyl-, (3-endo)-, methanesulfonate Synonym
- MK 02 Synonym
- Benzatropine methanesulfonate Synonym
- Benzotropine methanesulfonate Synonym
- Benztropine mesylate Synonym
- Benztropine methanesulfonate Synonym
- Cobrentin methanesulfonate Synonym
- Cogentin methanesulfonate Synonym
- 3-Diphenylmethoxytropane mesylate Synonym
- 3-Diphenylmethoxytropane methanesulfonate Synonym
- Tropine benzohydryl ether methanesulfonate Synonym
- Benzotropine mesylate Synonym
- Cogentin Synonym
- Cogentinol Synonym
- NSC 169913 Synonym
- NSC 42199 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 403.54 g/mol | CAS Common Chemistry |
| 403.54400000000015 g/mol | RDKit | |
| 403.544 g/mol | RDKit | |
| 403.537 g/mol | chempirical lib | |
| 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 |
| 3.9218 | RDKit | |
| Molar Refractivity | 110.87960000000008 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 403.18172940799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 403.54 g/mol. Edit any field — others recompute live.
