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1131335-66-4 molecular structure
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{6-bromofuro[3,2-b]pyridin-2-yl}methanol

ChemBase ID: 33026
Molecular Formular: C8H6BrNO2
Molecular Mass: 228.04274
Monoisotopic Mass: 226.95819044
SMILES and InChIs

SMILES:
c1(cnc2c(c1)oc(c2)CO)Br
Canonical SMILES:
OCc1cc2c(o1)cc(cn2)Br
InChI:
InChI=1S/C8H6BrNO2/c9-5-1-8-7(10-3-5)2-6(4-11)12-8/h1-3,11H,4H2
InChIKey:
ZRGSQDAFELBQJZ-UHFFFAOYSA-N

Cite this record

CBID:33026 http://www.chembase.cn/molecule-33026.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{6-bromofuro[3,2-b]pyridin-2-yl}methanol
IUPAC Traditional name
{6-bromofuro[3,2-b]pyridin-2-yl}methanol
Synonyms
(6-Bromofuro[3,2-b]pyridin-2-yl)methanol
(6-Bromofuro[3,2-b]pyridin-2-yl)methanol
CAS Number
1131335-66-4
MDL Number
MFCD11857745
PubChem SID
160996333
PubChem CID
46736889

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46736889 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.597608  H Acceptors
H Donor LogD (pH = 5.5) 1.221932 
LogD (pH = 7.4) 1.2219505  Log P 1.2219511 
Molar Refractivity 46.6864 cm3 Polarizability 19.1148 Å3
Polar Surface Area 46.26 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
Empirical Formula (Hill Notation)
C8H6BrNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001137 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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