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Ticlopidine
CAS: 55142-85-3 | C14H14ClNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55142-85-3
Molecular Formula:
C14H14ClNS
Molecular Mass:
263.79 g/mol
Names and Synonyms:
Ticlopidine
Thieno[3,2-c]pyridine, 5-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-
5-[(2-Chlorophenyl)methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
Ticlopidine
PCR 5332
Tiklyd
Ticlid
Ticlop
Identifiers:
SMILES:
Clc1ccccc1CN1CCc2sccc2C1
InChI:
InChI=1S/C14H14ClNS/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
Key Properties
Boiling Point
117-120 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
210-212 °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 | 263.79 g/mol | CAS Common Chemistry |
| 263.793 g/mol | RDKit | |
| 263.053548128 g/mol | RDKit | |
| Boiling Point | 117-120 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC=CC1CN2CC=3C=CSC3CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H14ClNS/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 | CAS Common Chemistry |
| InChI Key | InChIKey=PHWBOXQYWZNQIN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210-212 °C | CAS Common Chemistry |
| Name | Ticlopidine | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 3.959800000000002 | RDKit |
| Molar Refractivity | 73.58900000000004 | RDKit |
