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529474-73-5 molecular structure
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2-[(1R,2S)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]pyridin-1-ium-1-olate

ChemBase ID: 168513
Molecular Formular: C10H13NO5
Molecular Mass: 227.21392
Monoisotopic Mass: 227.07937252
SMILES and InChIs

SMILES:
c1cc[n+](c(c1)[C@H]([C@@H](C(=O)OCC)O)O)[O-]
Canonical SMILES:
CCOC(=O)[C@H]([C@@H](c1cccc[n+]1[O-])O)O
InChI:
InChI=1S/C10H13NO5/c1-2-16-10(14)9(13)8(12)7-5-3-4-6-11(7)15/h3-6,8-9,12-13H,2H2,1H3/t8-,9+/m1/s1
InChIKey:
QPEVIMSXVHVXOC-BDAKNGLRSA-N

Cite this record

CBID:168513 http://www.chembase.cn/molecule-168513.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1R,2S)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]pyridin-1-ium-1-olate
IUPAC Traditional name
2-[(1R,2S)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]pyridin-1-ium-1-olate
Synonyms
(αS,βR)-α,β-Dihydroxy-2-pyridinepropanoic Acid Ethyl Ester, 1-Oxide
Ethyl (2S, 3R)-2,3-Dihydroxy-3-(2-pyridinyl)propanoate, N-Oxide
CAS Number
529474-73-5
PubChem SID
162262645
PubChem CID
12191290

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E916550 external link Add to cart
PubChem 12191290 external link
Data Source Data ID Price
TRC
E916550 external link Add to cart Please log in.
Data Source Data ID
PubChem 12191290 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.385723  H Acceptors
H Donor LogD (pH = 5.5) -1.2720407 
LogD (pH = 7.4) -1.2720834  Log P -1.2720386 
Molar Refractivity 55.5626 cm3 Polarizability 21.231863 Å3
Polar Surface Area 92.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetonitrile expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
Storage Condition
00C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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