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393184-78-6 molecular structure
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5-bromo-2-ethoxypyridine-3-carboxylic acid

ChemBase ID: 41418
Molecular Formular: C8H8BrNO3
Molecular Mass: 246.05802
Monoisotopic Mass: 244.96875512
SMILES and InChIs

SMILES:
c1(c(ncc(c1)Br)OCC)C(=O)O
Canonical SMILES:
CCOc1ncc(cc1C(=O)O)Br
InChI:
InChI=1S/C8H8BrNO3/c1-2-13-7-6(8(11)12)3-5(9)4-10-7/h3-4H,2H2,1H3,(H,11,12)
InChIKey:
WWLDXHCDXKRRTC-UHFFFAOYSA-N

Cite this record

CBID:41418 http://www.chembase.cn/molecule-41418.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-ethoxypyridine-3-carboxylic acid
IUPAC Traditional name
5-bromo-2-ethoxypyridine-3-carboxylic acid
Synonyms
5-Bromo-2-ethoxypyridine-3-carboxylic acid
5-Bromo-3-carboxy-2-ethoxypyridine
5-Bromo-2-ethoxynicotinic acid
CAS Number
393184-78-6
MDL Number
MFCD09836166
PubChem SID
162046181
PubChem CID
22605320

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22605320 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4131126  H Acceptors
H Donor LogD (pH = 5.5) 0.8559714 
LogD (pH = 7.4) -0.90238327  Log P 1.9755031 
Molar Refractivity 50.3054 cm3 Polarizability 19.180521 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
121 - 123 °C expand Show data source
121-123°C expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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