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514798-01-7 molecular structure
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2-bromo-5-chloro-3-fluoropyridine-4-carboxylic acid

ChemBase ID: 293164
Molecular Formular: C6H2BrClFNO2
Molecular Mass: 254.4409832
Monoisotopic Mass: 252.89414621
SMILES and InChIs

SMILES:
O=C(O)c1c(Cl)cnc(Br)c1F
Canonical SMILES:
OC(=O)c1c(Cl)cnc(c1F)Br
InChI:
InChI=1S/C6H2BrClFNO2/c7-5-4(9)3(6(11)12)2(8)1-10-5/h1H,(H,11,12)
InChIKey:
QRVYYWFRDLOAQR-UHFFFAOYSA-N

Cite this record

CBID:293164 http://www.chembase.cn/molecule-293164.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-5-chloro-3-fluoropyridine-4-carboxylic acid
IUPAC Traditional name
2-bromo-5-chloro-3-fluoropyridine-4-carboxylic acid
Synonyms
2-Bromo-5-chloro-3-fluoroisonicotinic acid
CAS Number
514798-01-7
MDL Number
MFCD20921503
PubChem SID
180678695
PubChem CID
10999624

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10999624 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.257987  H Acceptors
H Donor LogD (pH = 5.5) 0.87021 
LogD (pH = 7.4) -0.8589988  Log P 2.1341774 
Molar Refractivity 44.6435 cm3 Polarizability 16.859049 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
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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