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41372-08-1

Basic Information
CAS No.: 41372-08-1
Name: alpha-Methyldopa sesquihydrate
Molecular Structure:
Molecular Structure of 41372-08-1 (alpha-Methyldopa sesquihydrate)
Formula: C10H13NO4.1.5(H2O)
Molecular Weight: 229.23000
Synonyms: 3-Hydroxy-α-methyl-L-tyrosine hydrate (2:3);
EINECS: 209-089-2
Density: N/A
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
Hazard Symbols: N/A
Risk Codes: 20/21-36/37/38-42/43-65
Safety: 24/25
Transport Information: N/A
PSA: 113.01000
LogP: 1.07830
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    Items Standard Result Assay 98%min ----------------------------------------------------------------------------------------------

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Production

C10H13NO4.1.5(H2O)

Consensus Reports

NTP Carcinogenesis Studies (feed): Equivocal Evidence, mouse NTPTR*    National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No. NTP-TR-348 ,1989. ; NTP Carcinogenesis Studies (feed): No Evidence, rat NTPTR*    National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No. NTP-TR-348 ,1989.

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