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65996-06-7 molecular structure
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2-bromo-5-methylpyridine-3-carboxylic acid

ChemBase ID: 292449
Molecular Formular: C7H6BrNO2
Molecular Mass: 216.03204
Monoisotopic Mass: 214.95819044
SMILES and InChIs

SMILES:
Cc1cc(C(=O)O)c(Br)nc1
Canonical SMILES:
Cc1cnc(c(c1)C(=O)O)Br
InChI:
InChI=1S/C7H6BrNO2/c1-4-2-5(7(10)11)6(8)9-3-4/h2-3H,1H3,(H,10,11)
InChIKey:
VUHNQAPNIYGXDO-UHFFFAOYSA-N

Cite this record

CBID:292449 http://www.chembase.cn/molecule-292449.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-5-methylpyridine-3-carboxylic acid
IUPAC Traditional name
2-bromo-5-methylpyridine-3-carboxylic acid
Synonyms
2-Bromo-5-methylnicotinic acid
CAS Number
65996-06-7
PubChem SID
180677980
PubChem CID
12919732

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241277 Please log in.
Data Source Data ID
PubChem 12919732 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.621689  H Acceptors
H Donor LogD (pH = 5.5) 0.025553605 
LogD (pH = 7.4) -1.4348148  Log P 1.9008523 
Molar Refractivity 44.6635 cm3 Polarizability 16.59314 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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