Basic information
- CAS
41372-08-1- Standard SMILES
C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O.C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O.O.O.O- InChIKey
YKFCISHFRZHKHY-NGQGLHOPSA-N- Molecular formula
- C20H32N2O11
- Average molar mass
- 476.5 g/mol
- Monoisotopic mass
- 476.20060984
Overview
See also: Methyldopa (annotation moved to); Dopamine (annotation moved to); Alpha-methyldopa (annotation moved to) ... View More ...
Names & identifiers
- Preferred name
- Methyldopa sesquihydrate
- IUPAC
- bis((2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid);trihydrate
- English name
- alpha-Methyldopa sesquihydrate
- Molecular formula
- C10H15NO5
- Molecular weight
- 229.23
Names & synonyms
METHYLDOPA SESQUIHYDRATEDTXSID5020863DTXCID90863METHYLDOPA SESQUIHYDRATE [MI]METHYLDOPA SESQUIHYDRATE [WHO-DD]RefChem:818578alpha-Methyldopa sesquihydrateAldometL-3-(3,4-Dihydroxyphenyl)-2-methylalanine sesquihydrateL-Methyldopa sesquihydrate(S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid sesquihydrateNCGC00024667-04
Show more names
3-(3,4-DIHYDROXYPHENYL)-2-METHYL-L-ALANINE SESQUIHYDRATE(S)-2-AMINO-3-(3,4-DIHYDROXYPHENYL)-2-METHYLPROPIONIC ACID SESQUIHYDRATEC07194hyperpaxIDI1_000142Prestwick2_KBio3_001521KBio2_006553KBio2_003985KBio2_001417
Aldomet (TN)L-a-Methyl DOPA HydrateMethyl dopa sesquihydrate3-Hydroxy-alpha-methyl-L-tyrosine hydrate(2:3)Methyldopa sequihydrateMethyldopa 1.5-wasserCAS-41372-08-1(-)-3-(3,4-Dihydroxyphenyl)-2-methyl-L-alanine sesquihydrate
Properties
Computed structural properties
- Topological polar surface area
- 211 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 246
Physicochemical properties
- Melting point
- 300 °C · >300 °C(lit.)
- storage temp.
- 2 · 2-8°C
- solubility
- Slightly soluble in water, very slightly soluble in ethanol (96 per cent). It is freely soluble in dilute mineral acids.
- form
- Solid
- color
- White to Off-White
- optical activity
- 25 · [α]25/D 13°, c = 1 in H2O
- Water Solubility
- 0.1 · 0.1-1 g/100 mL at 23 ºC
- Sensitive
- Air & Light Sensitive
- Merck
- 13 · 13,6080
- BRN
- 2417244 · 2417244
- Stability
- Stable, but may be light sensitive. Very hygroscopic. Undergoes catalytic oxygenation in the presence of magnesium, cupric, cobalt, nickel and ferric ions. Store under a dry atmosphere.
- Major Application
- peptide synthesis
- InChI
- InChI=1/C10H13NO4.H2O/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6;/h2-4,12-13H,5,11H2,1H3,(H,14,15);1H2/t10-;/s3
- InChIKey
- XDJUBZFLFDODNF-MEQOOBBNNA-N
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationMethyldopa sesquihydrate: Does not have an individual approval but may be used under an appropriate group standard
Toxicology
Carcinogen Classification
Methyldopa Sesquihydrate
TR-348: Toxicology and Carcinogenesis Studies of alpha-Methyldopa Sesquihydrate (CASRN 41372-08-1) in F344/N Rats and B6C3F1 Mice (Feed Studies) (1989 )
11/06/87
No Evidence
No Evidence
Equivocal Evidence
Safety data
- F
- 10-23
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- YP2860000
- hs_code
- 2922504500
- risk_code
- 20/21-36/37/38-42/43-65
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesPotent inhibitor of invertase and glucosidase inhibitor with a different specificity of action to DNJ and castanospermine. Inhibits glucosidase I.
UsesAntihypertensive agent.
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海康朗生物科技有限公司021-61998208 18217752821 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
湖北金梭生物科技有限公司00123456789 · [email protected]
河北展药生物科技有限公司15369953316 +8615369953316 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
上海弘顺生物科技有限公司15901914505 · [email protected]
上海晶抗生物工程有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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