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Ticlopidine Hydrochloride
CAS: 53885-35-1 | C14H15Cl2NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53885-35-1
Molecular Formula:
C14H15Cl2NS
Molecular Mass:
300.25 g/mol
Names and Synonyms:
Ticlopidine Hydrochloride
Thieno[3,2-c]pyridine, 5-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-, hydrochloride (1:1)
Thieno[3,2-c]pyridine, 5-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-, hydrochloride
Ticlopidine hydrochloride
53-32C
Panaldine
Ticlodone
Ticlosin
Tiklid
Anagregal
Ticlodox
Caudaline
4C32
Panapidin
Nichistate
Clid
Identifiers:
SMILES:
Cl.Clc1ccccc1CN1CCc2sccc2C1
InChI:
InChI=1S/C14H14ClNS.ClH/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14;/h1-4,6,8H,5,7,9-10H2;1H
Key Properties
Melting Point
190 °C
CAS Common Chemistry
Density
1.37 g/cm³
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 | 300.25 g/mol | CAS Common Chemistry |
| 300.254 g/mol | RDKit | |
| 299.03022584 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.37 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | Cl.ClC=1C=CC=CC1CN2CC=3C=CSC3CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H14ClNS.ClH/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14;/h1-4,6,8H,5,7,9-10H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=MTKNGOHFNXIVOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190 °C | CAS Common Chemistry |
| Name | Ticlopidine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 4.381600000000003 | RDKit |
| Molar Refractivity | 80.83700000000003 | RDKit |
