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570394-17-1 molecular structure
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methyl (2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate

ChemBase ID: 158936
Molecular Formular: C15H19NO8
Molecular Mass: 341.31326
Monoisotopic Mass: 341.11106657
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1C(=O)OC)Oc1ccc(cc1)NC(=O)C)O)O)O
Canonical SMILES:
COC(=O)[C@@H]1O[C@@H](Oc2ccc(cc2)NC(=O)C)[C@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C15H19NO8/c1-7(17)16-8-3-5-9(6-4-8)23-15-12(20)10(18)11(19)13(24-15)14(21)22-2/h3-6,10-13,15,18-20H,1-2H3,(H,16,17)/t10-,11-,12+,13-,15+/m0/s1
InChIKey:
PBCDFJAIFOUUBQ-DKBOKBLXSA-N

Cite this record

CBID:158936 http://www.chembase.cn/molecule-158936.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
IUPAC Traditional name
methyl (2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
Synonyms
4-(Acetylamino)phenyl β-D-Glucopyranosiduronic Acid Methyl Ester
Acetaminophen Glucuronide Methyl Ester
4-Acetamidophenyl β-D-Glucuronic Acid Methyl Ester
CAS Number
570394-17-1
PubChem SID
162253071
PubChem CID
71312744

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A158495 external link Add to cart
PubChem 71312744 external link
Data Source Data ID Price
TRC
A158495 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312744 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.164854  H Acceptors
H Donor LogD (pH = 5.5) -0.8945087 
LogD (pH = 7.4) -0.8945161  Log P -0.89450866 
Molar Refractivity 79.6828 cm3 Polarizability 31.587362 Å3
Polar Surface Area 134.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethanol expand Show data source
Methanol expand Show data source
Apperance
Pale Orange Solid expand Show data source
Melting Point
118-120°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A158495 external link
Intermediate in the preparation of Acetaminophen metabolites

REFERENCES

REFERENCES

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  • • Burgess, S., et al.: Anal. Biochem., 312, 228 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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