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65996-07-8 molecular structure
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2-bromo-4-methylpyridine-3-carboxylic acid

ChemBase ID: 53874
Molecular Formular: C7H6BrNO2
Molecular Mass: 216.03204
Monoisotopic Mass: 214.95819044
SMILES and InChIs

SMILES:
c1(c(nccc1C)Br)C(=O)O
Canonical SMILES:
OC(=O)c1c(C)ccnc1Br
InChI:
InChI=1S/C7H6BrNO2/c1-4-2-3-9-6(8)5(4)7(10)11/h2-3H,1H3,(H,10,11)
InChIKey:
XRYGHOZBHDBJEJ-UHFFFAOYSA-N

Cite this record

CBID:53874 http://www.chembase.cn/molecule-53874.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4-methylpyridine-3-carboxylic acid
IUPAC Traditional name
2-bromo-4-methylpyridine-3-carboxylic acid
Synonyms
2-Bromo-4-methyl-nicotinic acid
2-bromo-4-methylnicotinic acid
CAS Number
65996-07-8
MDL Number
MFCD13189139
PubChem SID
162058637
PubChem CID
19066062

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19066062 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4385448  H Acceptors
H Donor LogD (pH = 5.5) -0.15466255 
LogD (pH = 7.4) -1.49334  Log P 1.9008523 
Molar Refractivity 44.6635 cm3 Polarizability 16.592505 Å3
Polar Surface Area 50.19 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
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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