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| CAS No.: | 115217-60-2 |
|---|---|
| Name: | Dimethyl methyldopa |
| Molecular Structure: | |
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| Formula: | C12H17NO4· 3/2 H2O |
| Molecular Weight: | 532.26 |
| Synonyms: | (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methyl-propanoic acid trihydrate;3,4-Dampe;3-Methoxy-O,α-dimethyl-L-tyrosine hydrate (2:3); |
| Density: | 1.186g/cm3 |
| Boiling Point: | 379.6 °C at 760 mmHg |
| Flash Point: | 183.4 °C |
| PSA: | 81.78000 |
| LogP: | 2.55060 |
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Specification
The Dimethyl methyldopa, with the CAS registry number 115217-60-2, is also known as (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methyl-propanoic acid trihydrate. This chemical's molecular formula is C12H17NO4· 3/2 H2O and molecular weight is 532.26. What's more, its systematic name is 3-Methoxy-O,α-dimethyl-L-tyrosine hydrate (2:3).
Physical properties of Dimethyl methyldopa are: (1)ACD/LogP: 1.2; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 48 Å2; (7)Flash Point: 183.4 °C; (8)Enthalpy of Vaporization: 66.21 kJ/mol; (9)Boiling Point: 379.6 °C at 760 mmHg; (10)Vapour Pressure: 1.93E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@](N)(C)Cc1cc(OC)c(OC)cc1.O=C(O)[C@](N)(C)Cc1cc(OC)c(OC)cc1.O.O.O
(2)Std. InChI: InChI=1S/2C12H17NO4.3H2O/c2*1-12(13,11(14)15)7-8-4-5-9(16-2)10(6-8)17-3;;;/h2*4-6H,7,13H2,1-3H3,(H,14,15);3*1H2/t2*12-;;;/m00.../s1
(3)Std. InChIKey: POPVPGCSVATVRH-MKYDYASUSA-N