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Molecule
Tacrine Hydrochloride
CAS: 1684-40-8 · C13H15ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1684-40-8
- Molecular Formula
- C13H15ClN2
- Molecular Mass
- 234.73 g/mol
Identifiers
CAS Registry Number
1684-40-8
SMILES
Cl.N=c1c2c([nH]c3ccccc13)CCCC2
InChI Key
ZUFVXZVXEJHHBN-UHFFFAOYSA-N
InChI
InChI=1S/C13H14N2.ClH/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;/h1,3,5,7H,2,4,6,8H2,(H2,14,15);1H
Names and Synonyms
- Tacrine Hydrochloride Common Name
- 9-Acridinamine, 1,2,3,4-tetrahydro-, hydrochloride (1:1) Synonym
- Acridine, 9-amino-1,2,3,4-tetrahydro-, monohydrochloride Synonym
- 9-Acridinamine, 1,2,3,4-tetrahydro-, monohydrochloride Synonym
- Acridine, 9-amino-1,2,3,4-tetrahydro-, hydrochloride Synonym
- Hydroaminacrine Synonym
- Tacrin hydrochloride Synonym
- Romotal Synonym
- Tenakrin Synonym
- THA Synonym
- Tacrine hydrochloride Synonym
- 1,2,3,4-Tetrahydro-9-aminoacridine hydrochloride Synonym
- CI 970 Synonym
- Cognex Synonym
- 9-Amino-1,2,3,4-Tetrahydroacridine hydrochloride Synonym
- 5,6,7,8-Tetrahydroacridin-9-amine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.73 g/mol | CAS Common Chemistry |
| 234.72999999999996 g/mol | RDKit | |
| 234.727 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N=1C=2C=CC=CC2C(N)=C3C1CCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H14N2.ClH/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;/h1,3,5,7H,2,4,6,8H2,(H2,14,15);1H | CAS Common Chemistry |
| InChI Key | InChIKey=ZUFVXZVXEJHHBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 283-284 °C | CAS Common Chemistry |
| Name | Tacrine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.64 Ų | RDKit |
| LogP | 2.9479700000000006 | RDKit |
| 2.948 | RDKit | |
| 2.95 | chempirical lib | |
| Molar Refractivity | 68.04340000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 234.09237616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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.
External Resources
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MW = 234.73 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H15ClN2.
