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69416-61-1 molecular structure
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potassium (2R)-2-(4-hydroxyphenyl)-2-{[(2E)-4-methoxy-4-oxobut-2-en-2-yl]amino}acetate

ChemBase ID: 172912
Molecular Formular: C13H14KNO5
Molecular Mass: 303.35226
Monoisotopic Mass: 303.05090423
SMILES and InChIs

SMILES:
c1c(ccc(c1)[C@@H](N/C(=C/C(=O)OC)/C)C(=O)[O-])O.[K+]
Canonical SMILES:
COC(=O)/C=C(/N[C@H](c1ccc(cc1)O)C(=O)[O-])\C.[K+]
InChI:
InChI=1S/C13H15NO5.K/c1-8(7-11(16)19-2)14-12(13(17)18)9-3-5-10(15)6-4-9;/h3-7,12,14-15H,1-2H3,(H,17,18);/q;+1/p-1/b8-7+;/t12-;/m1./s1
InChIKey:
HFDVONAPNRXRSV-OQRDAHIVSA-M

Cite this record

CBID:172912 http://www.chembase.cn/molecule-172912.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium (2R)-2-(4-hydroxyphenyl)-2-{[(2E)-4-methoxy-4-oxobut-2-en-2-yl]amino}acetate
IUPAC Traditional name
potassium (2R)-2-(4-hydroxyphenyl)-2-{[(2E)-4-methoxy-4-oxobut-2-en-2-yl]amino}acetate
Synonyms
(αR)-4-Hydroxy-α-[(3-methoxy-1-methyl-3-oxo-1-propen-1-yl)amino]benzeneacetic Acid Potassium Salt
N-(1-Methoxycarbonyl-1-propen-2-yl)-(αD)-amino-p-hydroxyphenylacetate Potassium Salt
CAS Number
69416-61-1
PubChem SID
164228822
PubChem CID
23697809

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M261650 external link Add to cart
PubChem 23697809 external link
Data Source Data ID Price
TRC
M261650 external link Add to cart Please log in.
Data Source Data ID
PubChem 23697809 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.427129  H Acceptors
H Donor LogD (pH = 5.5) -0.4411545 
LogD (pH = 7.4) -1.9799567  Log P 0.84965867 
Molar Refractivity 79.5499 cm3 Polarizability 25.948042 Å3
Polar Surface Area 98.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M261650 external link
Intermediate in the production of Amoxicillin

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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