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Molecule
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
Identifiers
CAS Registry Number
53885-35-1
SMILES
Cl.Clc1ccccc1CN1CCc2sccc2C1
InChI Key
MTKNGOHFNXIVOS-UHFFFAOYSA-N
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
Names and Synonyms
- Ticlopidine Hydrochloride Synonym
- Thieno[3,2-c]pyridine, 5-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-, hydrochloride (1:1) Synonym
- Thieno[3,2-c]pyridine, 5-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-, hydrochloride Synonym
- Ticlopidine hydrochloride Synonym
- 53-32C Synonym
- Panaldine Synonym
- Ticlodone Synonym
- Ticlosin Synonym
- Tiklid Synonym
- Anagregal Synonym
- Ticlodox Synonym
- Caudaline Synonym
- 4C32 Synonym
- Panapidin Synonym
- Nichistate Synonym
- Clid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.25 g/mol | CAS Common Chemistry |
| 300.254 g/mol | RDKit | |
| 302.134 g/mol | chempirical lib | |
| 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 |
| 3.01 Ų | chempirical lib | |
| LogP | 4.381600000000003 | RDKit |
| 4.3816 | RDKit | |
| 4.3 | chempirical lib | |
| Molar Refractivity | 80.83700000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 299.03022584 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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20
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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Quick conversion
MW = 300.25 g/mol; density = 1.370 g/mL. Edit any field — others recompute live.
