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Metoclopramide Monohydrochloride Monohydrate
CAS: 54143-57-6 | C14H25Cl2N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54143-57-6
Molecular Formula:
C14H25Cl2N3O3
Molecular Mass:
354.28 g/mol
Names and Synonyms:
Metoclopramide Monohydrochloride Monohydrate
Benzamide, 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxy-, hydrochloride, hydrate (1:1:1)
Benzamide, 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxy-, monohydrochloride, monohydrate
Metoclopramide monohydrochloride monohydrate
Identifiers:
SMILES:
CCN(CC)CCN=C(O)c1cc(Cl)c(N)cc1OC.Cl.O
InChI:
InChI=1S/C14H22ClN3O2.ClH.H2O/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;1H2
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 |
|---|
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 | 354.28 g/mol | CAS Common Chemistry |
| 354.27800000000013 g/mol | RDKit | |
| 353.12729701999996 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(NCCN(CC)CC)C1=CC(Cl)=C(N)C=C1OC.O | CAS Common Chemistry |
| InChI | InChI=1S/C14H22ClN3O2.ClH.H2O/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;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KJBLQGHJOCAOJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Metoclopramide monohydrochloride monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 102.58 Ų | RDKit |
| LogP | 2.174300000000001 | RDKit |
| Molar Refractivity | 95.09900000000005 | RDKit |
