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1003711-43-0 molecular structure
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6-bromo-5-methylpyridin-3-ol

ChemBase ID: 70945
Molecular Formular: C6H6BrNO
Molecular Mass: 188.02194
Monoisotopic Mass: 186.96327582
SMILES and InChIs

SMILES:
c1(c(cc(cn1)O)C)Br
Canonical SMILES:
Oc1cnc(c(c1)C)Br
InChI:
InChI=1S/C6H6BrNO/c1-4-2-5(9)3-8-6(4)7/h2-3,9H,1H3
InChIKey:
KCCYUVIIKCPVDH-UHFFFAOYSA-N

Cite this record

CBID:70945 http://www.chembase.cn/molecule-70945.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-5-methylpyridin-3-ol
IUPAC Traditional name
6-bromo-5-methylpyridin-3-ol
Synonyms
2-Bromo-5-hydroxy-3-methylpyridine
6-BroMo-5-Methylpyridin-3-ol
2-BROMO-5-HYDROXY-3-PICOLINE
CAS Number
1003711-43-0
MDL Number
MFCD09839267
PubChem SID
162036653
PubChem CID
29919363

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.397556  H Acceptors
H Donor LogD (pH = 5.5) 1.938976 
LogD (pH = 7.4) 1.8988881  Log P 1.9397041 
Molar Refractivity 39.3882 cm3 Polarizability 14.77018 Å3
Polar Surface Area 33.12 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
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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