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76470-34-3 molecular structure
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5,6-dimethoxypyridine-3-carboxylic acid

ChemBase ID: 44906
Molecular Formular: C8H9NO4
Molecular Mass: 183.16136
Monoisotopic Mass: 183.05315777
SMILES and InChIs

SMILES:
c1(c(ncc(c1)C(=O)O)OC)OC
Canonical SMILES:
COc1cc(cnc1OC)C(=O)O
InChI:
InChI=1S/C8H9NO4/c1-12-6-3-5(8(10)11)4-9-7(6)13-2/h3-4H,1-2H3,(H,10,11)
InChIKey:
DVPUSKADCOGLKP-UHFFFAOYSA-N

Cite this record

CBID:44906 http://www.chembase.cn/molecule-44906.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6-dimethoxypyridine-3-carboxylic acid
IUPAC Traditional name
5,6-dimethoxypyridine-3-carboxylic acid
Synonyms
5,6-Dimethoxynicotinic acid
5,6-Dimethoxynicotinic acid
CAS Number
76470-34-3
MDL Number
MFCD12401642
PubChem SID
162049669
PubChem CID
12563086

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7436159  H Acceptors
H Donor LogD (pH = 5.5) -1.0673786 
LogD (pH = 7.4) -2.596395  Log P 0.6922713 
Molar Refractivity 44.3972 cm3 Polarizability 16.911982 Å3
Polar Surface Area 68.65 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)
C8H9NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000644 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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