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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
Names and Synonyms:
Tacrine
9-Acridinamine, 1,2,3,4-tetrahydro-
Acridine, 9-amino-1,2,3,4-tetrahydro-
Acridine, 9-aminotetrahydro-
1,2,3,4-Tetrahydro-9-acridinamine
9-Amino-1,2,3,4-tetrahydroacridine
Tacrine
Tetrahydroaminacrine
Tetrahydroaminocrine
Tetrahydroaminoacridine
Tetrahydroaminocrin
1,2,3,4-Tetrahydro-9-aminoacridine
THA
1,2,3,4-Tetrahydro-acridin-9-ylamine
Identifiers:
SMILES:
N=c1c2c([nH]c3ccccc13)CCCC2
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)
Key Properties
Melting Point
183.5 °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 | 198.27 g/mol | CAS Common Chemistry |
| 198.26899999999992 g/mol | RDKit | |
| 198.115698448 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 |
| Molar Refractivity | 60.79540000000003 | RDKit |
