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1142191-66-9 molecular structure
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5-bromo-3-methoxypyridine-2-carboxylic acid

ChemBase ID: 32955
Molecular Formular: C7H6BrNO3
Molecular Mass: 232.03144
Monoisotopic Mass: 230.95310506
SMILES and InChIs

SMILES:
c1(cnc(c(c1)OC)C(=O)O)Br
Canonical SMILES:
COc1cc(Br)cnc1C(=O)O
InChI:
InChI=1S/C7H6BrNO3/c1-12-5-2-4(8)3-9-6(5)7(10)11/h2-3H,1H3,(H,10,11)
InChIKey:
UTRZGSGCVSZCCL-UHFFFAOYSA-N

Cite this record

CBID:32955 http://www.chembase.cn/molecule-32955.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-3-methoxypyridine-2-carboxylic acid
IUPAC Traditional name
5-bromo-3-methoxypyridine-2-carboxylic acid
Synonyms
5-Bromo-3-methoxypicolinic acid
5-Bromo-3-methoxypicolinic acid
CAS Number
1142191-66-9
MDL Number
MFCD11857696
PubChem SID
160996262
PubChem CID
46736828

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.238737  H Acceptors
H Donor LogD (pH = 5.5) -0.07798587 
LogD (pH = 7.4) -1.7308477  Log P 1.410088 
Molar Refractivity 44.8713 cm3 Polarizability 17.39665 Å3
Polar Surface Area 59.42 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
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C7H6BrNO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000556 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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