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Molecule
Sarpogrelate Hydrochloride
CAS: 135159-51-2 · C24H32ClNO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 135159-51-2
- Molecular Formula
- C24H32ClNO6
- Molecular Mass
- 465.97 g/mol
Identifiers
CAS Registry Number
135159-51-2
SMILES
COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1.Cl
InChI Key
POQBIDFFYCYHOB-UHFFFAOYSA-N
InChI
InChI=1S/C24H31NO6.ClH/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3;/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27);1H
Names and Synonyms
- Sarpogrelate Hydrochloride Synonym
- Butanedioic acid, 1-[2-(dimethylamino)-1-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]ethyl] ester, hydrochloride (1:1) Synonym
- Butanedioic acid, mono[2-(dimethylamino)-1-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]ethyl] ester, hydrochloride, (±)- Synonym
- Butanedioic acid, mono[2-(dimethylamino)-1-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]ethyl] ester, hydrochloride Synonym
- MCI 9042 Synonym
- Sarpogrelate hydrochloride Synonym
- Anplag Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 465.97 g/mol | CAS Common Chemistry |
| 465.9740000000002 g/mol | RDKit | |
| 465.974 g/mol | RDKit | |
| 465.971 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)CCC(=O)OC(COC=1C=CC=CC1CCC=2C=CC=C(OC)C2)CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H31NO6.ClH/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3;/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27);1H | CAS Common Chemistry |
| InChI Key | InChIKey=POQBIDFFYCYHOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sarpogrelate hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.3 Ų | RDKit |
| 85.07 Ų | chempirical lib | |
| LogP | 3.6192000000000024 | RDKit |
| 3.6192 | RDKit | |
| Molar Refractivity | 124.89080000000008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 465.1918154239999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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.
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MW = 465.97 g/mol. Edit any field — others recompute live.
