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Molecule
Tacrine
CAS: 321-64-2 · C13H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 321-64-2
- Molecular Formula
- C13H14N2
- Molecular Mass
- 198.27 g/mol
Identifiers
CAS Registry Number
321-64-2
SMILES
N=c1c2c([nH]c3ccccc13)CCCC2
InChI Key
YLJREFDVOIBQDA-UHFFFAOYSA-N
InChI
InChI=1S/C13H14N2/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)
Names and Synonyms
- Tacrine Common Name
- 9-Acridinamine, 1,2,3,4-tetrahydro- Synonym
- Acridine, 9-amino-1,2,3,4-tetrahydro- Synonym
- Acridine, 9-aminotetrahydro- Synonym
- 1,2,3,4-Tetrahydro-9-acridinamine Synonym
- 9-Amino-1,2,3,4-tetrahydroacridine Synonym
- Tacrine Synonym
- Tetrahydroaminacrine Synonym
- Tetrahydroaminocrine Synonym
- Tetrahydroaminoacridine Synonym
- Tetrahydroaminocrin Synonym
- 1,2,3,4-Tetrahydro-9-aminoacridine Synonym
- THA Synonym
- 1,2,3,4-Tetrahydro-acridin-9-ylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.27 g/mol | CAS Common Chemistry |
| 198.26899999999992 g/mol | RDKit | |
| 198.269 g/mol | RDKit | |
| Canonical SMILES | N=1C=2C=CC=CC2C(N)=C3C1CCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H14N2/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) | CAS Common Chemistry |
| InChI Key | InChIKey=YLJREFDVOIBQDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183.5 °C | CAS Common Chemistry |
| Name | Tacrine | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.5261700000000005 | RDKit |
| 2.5262 | RDKit | |
| Molar Refractivity | 60.79540000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 198.115698448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 198.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H14N2.
