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6311-35-9 molecular structure
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6-bromopyridine-3-carboxylic acid

ChemBase ID: 14974
Molecular Formular: C6H4BrNO2
Molecular Mass: 202.00546
Monoisotopic Mass: 200.94254037
SMILES and InChIs

SMILES:
c1(cnc(cc1)Br)C(=O)O
Canonical SMILES:
Brc1ccc(cn1)C(=O)O
InChI:
InChI=1S/C6H4BrNO2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H,9,10)
InChIKey:
JDJBRMNTXORYEN-UHFFFAOYSA-N

Cite this record

CBID:14974 http://www.chembase.cn/molecule-14974.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromopyridine-3-carboxylic acid
IUPAC Traditional name
6-bromopyridine-3-carboxylic acid
Synonyms
6-Bromonicotinic acid
6-Bromopyridine-3-carboxylic acid
2-Bromo-5-pyridinecarboxylic acid
6-Bromopyridine-3-carboxylic acid
6-Bromonicotinic acid
6-Bromo-3-pyridinecarboxylic Acid
NSC 43545
6-Bromo Nicotinic Acid
6-bromopyridine-3-carboxylic acid
6-Bromonicotinic acid
6-溴烟酸
6-溴吡啶-3-羧酸
6-溴烟酸
CAS Number
6311-35-9
MDL Number
MFCD01927100
PubChem SID
160978281
24883499
PubChem CID
238932

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7170384  H Acceptors
H Donor LogD (pH = 5.5) -0.39509016 
LogD (pH = 7.4) -1.9111713  Log P 1.3874309 
Molar Refractivity 39.6223 cm3 Polarizability 14.871085 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
179-188 °C(lit.) expand Show data source
179-188°C expand Show data source
197-200°C expand Show data source
Hydrophobicity(logP)
1.671 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
96% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C6H4BrNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 646989 external link
Packaging
1, 10 g in glass bottle
Toronto Research Chemicals - B686000 external link
A potential hypolipidemic agent; a nicotinic acid analog. Heterocyclic compounds affecting free fatty acid mobilization in vivo.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • •  Carlson, L.A., et al.: Acta Pharma. Suecica, 9, 289 (1972)
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PATENTS

PATENTS

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INTERNET

INTERNET

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