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| CAS No.: | 41372-08-1 |
|---|---|
| Name: | alpha-Methyldopa sesquihydrate |
| Molecular Structure: | |
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| Formula: | C10H13NO4.1.5(H2O) |
| Molecular Weight: | 229.23000 |
| Synonyms: | 3-Hydroxy-α-methyl-L-tyrosine hydrate (2:3); |
| EINECS: | 209-089-2 |
| Melting Point: | >300°C(lit.) |
| Boiling Point: | 441.6 °C at 760 mmHg |
| Flash Point: | 220.9 °C |
| Solubility: | 0.1-1 g/100 mL at 23 ºC |
| Appearance: | White Solid |
| Risk Codes: | 20/21-36/37/38-42/43-65 |
| Safety: | 24/25 |
| PSA: | 113.01000 |
| LogP: | 1.07830 |
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Production
C10H13NO4.1.5(H2O)
Consensus Reports
Specification
The alpha-alpha-Methyldopa sesquihydrate sesquihydrate, with the CAS registry number 41372-08-1, is also known as α-Methyl-L-DOPA. This chemical's molecular formula is C10H13NO4.1.5(H2O) and molecular weight is 238.24. This chemical's classification codes are Antihypertensive; Reproductive Effect; Tumor data. It is white solid which can be used as antihypertensive agent. Its IUPAC name can be called as (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid trihydrate. In addition, it should be stored in closed containers in a cool, dry place. When you are using this chemical, please be cautious about it, it should avoid contacting with skin and eyes.
Physical properties of alpha-alpha-Methyldopa sesquihydrate sesquihydrate: (1)ACD/LogP: 0.13; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.37; (4)ACD/LogD (pH 7.4): -2.39; (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: 5; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 6; (12)Flash Point: 220.9 °C; (13)Melting Point: 300 °C; (14)Enthalpy of Vaporization: 73.67 kJ/mol; (15)Boiling Point: 441.6 °C at 760 mmHg; (16)Vapour Pressure: 1.41E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@](N)(C)Cc1cc(O)c(O)cc1.O=C(O)[C@@](N)(Cc1cc(O)c(O)cc1)C.O.O.O
(2)InChI: InChI=1/2C10H13NO4.3H2O/c2*1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6;;;/h2*2-4,12-13H,5,11H2,1H3,(H,14,15);3*1H2/t2*10-;;;/m00.../s1
(3)InChIKey: YKFCISHFRZHKHY-NGQGLHOPBP