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Pilsicainide Hydrochloride
CAS: 88069-49-2 | C17H25ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88069-49-2
Molecular Formula:
C17H25ClN2O
Molecular Mass:
308.85 g/mol
Names and Synonyms:
Pilsicainide Hydrochloride
1H-Pyrrolizine-7a(5H)-acetamide, N-(2,6-dimethylphenyl)tetrahydro-, hydrochloride (1:1)
1H-Pyrrolizine-7a(5H)-acetamide, N-(2,6-dimethylphenyl)tetrahydro-, monohydrochloride
SUN 1165
Pilsicainide hydrochloride
Sunrythm
1H-Pyrrolizine-7a(5H)-acetamide N-(2,6-dimethylphenyl)tetrahydro-, hydrochloride
Identifiers:
SMILES:
Cc1cccc(C)c1N=C(O)CC12CCCN1CCC2.Cl
InChI:
InChI=1S/C17H24N2O.ClH/c1-13-6-3-7-14(2)16(13)18-15(20)12-17-8-4-10-19(17)11-5-9-17;/h3,6-7H,4-5,8-12H2,1-2H3,(H,18,20);1H
Key Properties
Melting Point
212-214 °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 |
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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 | 308.85 g/mol | CAS Common Chemistry |
| 308.853 g/mol | RDKit | |
| 308.16554110000004 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(NC=1C(=CC=CC1C)C)CC23N(CCC2)CCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H24N2O.ClH/c1-13-6-3-7-14(2)16(13)18-15(20)12-17-8-4-10-19(17)11-5-9-17;/h3,6-7H,4-5,8-12H2,1-2H3,(H,18,20);1H | CAS Common Chemistry |
| InChI Key | InChIKey=NZOSVDHCTCLGEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212-214 °C | CAS Common Chemistry |
| Name | Pilsicainide hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.830000000000005 Ų | RDKit |
| LogP | 4.331740000000004 | RDKit |
| Molar Refractivity | 90.27680000000005 | RDKit |
