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Molecule
1-[3-(2,4,6-Trimethoxybenzoyl)Propyl]PyrrolidiniumChloride
CAS: 35543-24-9 · C17H26ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 35543-24-9
- Molecular Formula
- C17H26ClNO4
- Molecular Mass
- 343.85 g/mol
Identifiers
CAS Registry Number
35543-24-9
SMILES
COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1.Cl
InChI Key
ZDPACSAHMZADFZ-UHFFFAOYSA-N
InChI
InChI=1S/C17H25NO4.ClH/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18;/h11-12H,4-10H2,1-3H3;1H
Names and Synonyms
- 1-[3-(2,4,6-Trimethoxybenzoyl)Propyl]PyrrolidiniumChloride Synonym
- Provas Synonym
- Buflomedil Hydrochloride Synonym
- 1-Butanone, 4-(1-pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-, hydrochloride Synonym
- LL 1656 Synonym
- Buflomedil hydrochloride Synonym
- Irrodan R Synonym
- Fonzylane Synonym
- 1-Butanone, 4-(1-pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-, hydrochloride (1:1) Synonym
- Buflocit Synonym
- Lofton Synonym
- Buflan Synonym
- Loftyl Synonym
- Bufedil Synonym
- Irrodan Synonym
- Buflonat Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 343.85 g/mol | CAS Common Chemistry |
| 343.85099999999994 g/mol | RDKit | |
| 343.851 g/mol | RDKit | |
| 343.848 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(C=1C(OC)=CC(OC)=CC1OC)CCCN2CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H25NO4.ClH/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18;/h11-12H,4-10H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=ZDPACSAHMZADFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192-193 °C | CAS Common Chemistry |
| Name | Buflomedil hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 48.0 Ų | RDKit |
| 47.77 Ų | chempirical lib | |
| LogP | 3.192900000000002 | RDKit |
| 3.1929 | RDKit | |
| Molar Refractivity | 92.58450000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 343.15503599199997 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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| 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 = 343.85 g/mol. Edit any field — others recompute live.
