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1261365-48-3 molecular structure
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5-bromo-2-(2-hydroxyethoxy)pyridin-3-ol

ChemBase ID: 54531
Molecular Formular: C7H8BrNO3
Molecular Mass: 234.04732
Monoisotopic Mass: 232.96875512
SMILES and InChIs

SMILES:
c1(cnc(c(c1)O)OCCO)Br
Canonical SMILES:
OCCOc1ncc(cc1O)Br
InChI:
InChI=1S/C7H8BrNO3/c8-5-3-6(11)7(9-4-5)12-2-1-10/h3-4,10-11H,1-2H2
InChIKey:
QHIMHBCUJNRUDJ-UHFFFAOYSA-N

Cite this record

CBID:54531 http://www.chembase.cn/molecule-54531.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-(2-hydroxyethoxy)pyridin-3-ol
IUPAC Traditional name
5-bromo-2-(2-hydroxyethoxy)pyridin-3-ol
Synonyms
5-Bromo-2-(2-hydroxyethoxy)pyridin-3-ol
5-Bromo-2-(2-hydroxyethoxy)pyridin-3-ol
CAS Number
1261365-48-3
MDL Number
MFCD18374105
PubChem SID
162059294
PubChem CID
50990680

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.518737  H Acceptors
H Donor LogD (pH = 5.5) 0.96700406 
LogD (pH = 7.4) 0.9363218  Log P 0.96744496 
Molar Refractivity 46.5738 cm3 Polarizability 18.08208 Å3
Polar Surface Area 62.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C7H8BrNO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000178 external link
Other Notes
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Legal Information
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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