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| CAS No.: | 2508-79-4 |
|---|---|
| Name: | Ethyl methyldopate hydrochloride |
| Molecular Structure: | |
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| Formula: | C12H17NO4.HCl |
| Molecular Weight: | 275.732 |
| Synonyms: | Alanine,3-(3,4-dihydroxyphenyl)-2-methyl-, ethyl ester, hydrochloride, (-)- (8CI);L-Tyrosine,3-hydroxy-a-methyl-, ethyl ester,hydrochloride (9CI);Aldomet ester hydrochloride;Methyldopa ethyl esterhydrochloride;Methyldopate hydrochloride;a-Methyl-L-dopa ethyl ester hydrochloride;a-Methyldopa ethyl esterhydrochloride; |
| EINECS: | 219-720-3 |
| Density: | 1.243g/cm3 |
| Boiling Point: | 398 °C at 760 mmHg |
| Flash Point: | 194.5 °C |
| Solubility: | soluble in water |
| PSA: | 92.78000 |
| LogP: | 2.42310 |
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Specification
The CAS register number of Ethyl methyldopate hydrochloride is 2508-79-4. It also can be called as Levo-3-(3,4-dihydroxyphenyl)-2-methylalanine ethyl ester hydrochloride and the IUPAC name about this chemical is ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate hydrochloride. The molecular formula about this chemical is C12H17NO4.HCl and the molecular weight is 275.73. It belongs to the Pharmaceutical Intermediates.
Physical properties about Ethyl methyldopate hydrochloride are: (1)ACD/LogP: 0.81; (2)ACD/LogD (pH 5.5): -0.99; (3)ACD/LogD (pH 7.4): 0.54; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.32; (6)ACD/KOC (pH 5.5): 1.04; (7)ACD/KOC (pH 7.4): 35.68; (8)#H bond acceptors: 5; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 8; (11)Polar Surface Area: 48Å2; (12)Flash Point: 194.5 °C; (13)Enthalpy of Vaporization: 67.38 kJ/mol; (14)Boiling Point: 398 °C at 760 mmHg; (15)Vapour Pressure: 6.62E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C(OCC)[C@@](N)(Cc1cc(O)c(O)cc1)C
(2)InChI: InChI=1/C12H17NO4.ClH/c1-3-17-11(16)12(2,13)7-8-4-5-9(14)10(15)6-8;/h4-6,14-15H,3,7,13H2,1-2H3;1H/t12-;/m0./s1
(3)InChIKey: QSRVZCCJDKYRRF-YDALLXLXBS
(4)Std. InChI: InChI=1S/C12H17NO4.ClH/c1-3-17-11(16)12(2,13)7-8-4-5-9(14)10(15)6-8;/h4-6,14-15H,3,7,13H2,1-2H3;1H/t12-;/m0./s1
(5)Std. InChIKey: QSRVZCCJDKYRRF-YDALLXLXSA-N