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54916-66-4 molecular structure
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5-bromo-2-methoxypyridine-3-carboxylic acid

ChemBase ID: 21444
Molecular Formular: C7H6BrNO3
Molecular Mass: 232.03144
Monoisotopic Mass: 230.95310506
SMILES and InChIs

SMILES:
c1c(cc(c(n1)OC)C(=O)O)Br
Canonical SMILES:
COc1ncc(cc1C(=O)O)Br
InChI:
InChI=1S/C7H6BrNO3/c1-12-6-5(7(10)11)2-4(8)3-9-6/h2-3H,1H3,(H,10,11)
InChIKey:
SJLXURQPRRMPIV-UHFFFAOYSA-N

Cite this record

CBID:21444 http://www.chembase.cn/molecule-21444.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-methoxypyridine-3-carboxylic acid
IUPAC Traditional name
5-bromo-2-methoxypyridine-3-carboxylic acid
Synonyms
5-Bromo-2-methoxypyridine-3-carboxylic acid
5-Bromo-3-carboxy-2-methoxypyridine
5-Bromo-2-methoxynicotinic acid 96%
5-Bromo-2-methoxynicotinic acid
5-Bromo-2-methoxynicotinic acid
5-Bromo-2-methoxynicotinic acid 98%
5-Bromo-2-methoxy-nicotinic acid
5-Bromo-2-methoxynicotinic acid
5-Bromo-2-methoxypyridine-3-carboxylic acid
5-溴-2-甲氧基烟酸
5-溴-2-甲氧基烟酸
5-溴-2-甲氧基吡啶-3-羧酸
CAS Number
54916-66-4
MDL Number
MFCD06656771
PubChem SID
160984751
PubChem CID
14371728

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.413885  H Acceptors
H Donor LogD (pH = 5.5) 0.49987197 
LogD (pH = 7.4) -1.2585936  Log P 1.6186951 
Molar Refractivity 45.5568 cm3 Polarizability 17.393972 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
156-158°C expand Show data source
158-158.5°C expand Show data source
158-162 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
nwg expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
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 Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C7H6BrNO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 725250 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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