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1421-65-4 molecular structure
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methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate hydrochloride

ChemBase ID: 133121
Molecular Formular: C10H14ClNO4
Molecular Mass: 247.67546
Monoisotopic Mass: 247.06113561
SMILES and InChIs

SMILES:
COC(=O)[C@H](Cc1ccc(c(c1)O)O)N.Cl
Canonical SMILES:
COC(=O)[C@H](Cc1ccc(c(c1)O)O)N.Cl
InChI:
InChI=1S/C10H13NO4.ClH/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6;/h2-3,5,7,12-13H,4,11H2,1H3;1H/t7-;/m0./s1
InChIKey:
WFGNJLMSYIJWII-FJXQXJEOSA-N

Cite this record

CBID:133121 http://www.chembase.cn/molecule-133121.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate hydrochloride
IUPAC Traditional name
melevodopa hydrochloride
Synonyms
Methyl L-DOPA hydrochloride
L-3,4-Dihydroxyphenylalanine methyl ester hydrochloride
CAS Number
1421-65-4
MDL Number
MFCD00038958
PubChem SID
162227398
24278358
PubChem CID
10131132

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D1507 external link Add to cart Please log in.
Data Source Data ID
PubChem 10131132 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.287385  H Acceptors
H Donor LogD (pH = 5.5) -0.859299 
LogD (pH = 7.4) 0.47306353  Log P 0.6163785 
Molar Refractivity 53.8472 cm3 Polarizability 21.232527 Å3
Polar Surface Area 92.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Apperance
white to off-white solid expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D1507 external link
Biochem/physiol Actions
Precursor to L-DOPA that crosses the blood-brain barrier; antiparkinsonian agent.
Caution
Light sensitive

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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