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| CAS No.: | 54143-57-6 |
|---|---|
| Name: | Metoclopramide hydrochloride |
| Molecular Structure: | |
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| Formula: | C14H22ClN3O2·ClH·H2O |
| Molecular Weight: | 354.277 |
| Synonyms: | Benzamide, 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxy-, monohydrochloride, monohydrate (9CI);Benzamide,4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxy-, hydrochloride, hydrate(1:1:1);4-Amino-5-chloro-N-(2-(diethylamino)ethyl)-o-anisamide monohydrochloride monohydrate; |
| EINECS: | 230-634-5 |
| Melting Point: | 182.5-184° |
| Boiling Point: | 504.6 °C at 760 mmHg |
| Flash Point: | 259 °C |
| Solubility: | It is very soluble in water, easily soluble in ethyl alcohol, slightly soluble in dichloromethane. |
| PSA: | 67.59000 |
| LogP: | 3.77650 |
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Specification
The Metoclopramide hydrochloride, with the CAS registry number 54143-57-6, is also known as Benzamide, 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxy-, hydrochloride, hydrate (1:1:1). This chemical's molecular formula is C14H22ClN3O2·ClH·H2O and molecular weight is 353.13. What's more, its systematic name is 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide hydrochloride hydrate. Its classification code is Anti-emetic.
Physical properties of Metoclopramide hydrochloride are: (1)ACD/LogP: 0.84; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 67.59 Å2; (13)Flash Point: 259 °C; (14)Enthalpy of Vaporization: 81.52 kJ/mol; (15)Boiling Point: 504.6 °C at 760 mmHg; (16)Vapour Pressure: 5.26E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O.Nc1cc(OC)c(cc1Cl)C(=O)NCCN(CC)CC
(2)Std. 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
(3)Std. InChIKey: KJBLQGHJOCAOJP-UHFFFAOYSA-N