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Molecule
Metoclopramide Hydrochloride
CAS: 7232-21-5 · C14H23Cl2N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7232-21-5
- Molecular Formula
- C14H23Cl2N3O2
- Molecular Mass
- 336.26 g/mol
Identifiers
CAS Registry Number
7232-21-5
SMILES
CCN(CC)CCN=C(O)c1cc(Cl)c(N)cc1OC.Cl
InChI Key
RVFUNJWWXKCWNS-UHFFFAOYSA-N
InChI
InChI=1S/C14H22ClN3O2.ClH/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;/h8-9H,4-7,16H2,1-3H3,(H,17,19);1H
Names and Synonyms
- Metoclopramide Hydrochloride Synonym
- Benzamide, 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxy-, hydrochloride (1:1) Synonym
- o-Anisamide, 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-, monohydrochloride Synonym
- Benzamide, 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxy-, monohydrochloride Synonym
- 4-Amino-5-chloro-N-[2-(diethylamino)ethyl]-o-anisamide hydrochloride Synonym
- Metoclopramide hydrochloride Synonym
- Maxolon Synonym
- Paspertin Synonym
- Cerucal Synonym
- Primperan Synonym
- Primperan (tablet) Synonym
- Rimetin Synonym
- Metoclopramide monohydrochloride Synonym
- Reglan Synonym
- AHR 3070-C Synonym
- NSC 354467 Synonym
- Tserulan Synonym
- Perinorm Synonym
- Mexeron Synonym
- Metpamid Synonym
- Ami-metoclopramide Synonym
- Metoclopramide-Hakim Synonym
- Plazilin Synonym
- Telperane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 336.26 g/mol | CAS Common Chemistry |
| 336.2630000000001 g/mol | RDKit | |
| 336.263 g/mol | RDKit | |
| 336.257 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(NCCN(CC)CC)C1=CC(Cl)=C(N)C=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C14H22ClN3O2.ClH/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;/h8-9H,4-7,16H2,1-3H3,(H,17,19);1H | CAS Common Chemistry |
| InChI Key | InChIKey=RVFUNJWWXKCWNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182.5-184 °C | CAS Common Chemistry |
| Name | Metoclopramide hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.08 Ų | RDKit |
| 70.85 Ų | chempirical lib | |
| LogP | 2.999000000000001 | RDKit |
| 2.999 | RDKit | |
| Molar Refractivity | 91.48520000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 335.116732336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 336.26 g/mol. Edit any field — others recompute live.
