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7636-26-2 molecular structure
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2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

ChemBase ID: 101903
Molecular Formular: C10H13NO4
Molecular Mass: 211.21452
Monoisotopic Mass: 211.0844579
SMILES and InChIs

SMILES:
C(=O)(C(Cc1cc(c(cc1)O)OC)N)O
Canonical SMILES:
COc1cc(ccc1O)CC(C(=O)O)N
InChI:
InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)
InChIKey:
PFDUUKDQEHURQC-UHFFFAOYSA-N

Cite this record

CBID:101903 http://www.chembase.cn/molecule-101903.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
IUPAC Traditional name
3-O-methyldopa
Synonyms
2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
DL-4-Hydroxy-3-methoxyphenylalanine
DL-3-0-Methyl-DOPA
3-METHOXY-DL-TYROSINE
CAS Number
7636-26-2
4214-13-5
MDL Number
MFCD00063077
PubChem SID
162088019
PubChem CID
1670

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7533966  H Acceptors
H Donor LogD (pH = 5.5) -1.6461834 
LogD (pH = 7.4) -1.6509163  Log P -1.646272 
Molar Refractivity 53.5604 cm3 Polarizability 21.057919 Å3
Polar Surface Area 92.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C, Desiccate expand Show data source
MSDS Link
Download expand Show data source
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Purity
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02155450 external link
(DL-4-Hydroxy-3-methoxyphenylalanine; DL-3-0-Methyl-DOPA) Crystalline
MP Biomedicals - 05208493 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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