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16727-43-8 molecular structure
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2,6-dimethoxypyridine-3-carboxylic acid

ChemBase ID: 34821
Molecular Formular: C8H9NO4
Molecular Mass: 183.16136
Monoisotopic Mass: 183.05315777
SMILES and InChIs

SMILES:
c1(c(nc(cc1)OC)OC)C(=O)O
Canonical SMILES:
COc1nc(OC)ccc1C(=O)O
InChI:
InChI=1S/C8H9NO4/c1-12-6-4-3-5(8(10)11)7(9-6)13-2/h3-4H,1-2H3,(H,10,11)
InChIKey:
SDJQZCSCHUIITF-UHFFFAOYSA-N

Cite this record

CBID:34821 http://www.chembase.cn/molecule-34821.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dimethoxypyridine-3-carboxylic acid
IUPAC Traditional name
2,6-dimethoxypyridine-3-carboxylic acid
Synonyms
2,6-Dimethoxynicotinic acid
2,6-Dimethoxynicotinic acid
2,6-Dimethoxypyridine-3-carboxylic acid
2,6-二甲氧基烟酸
2,6-二甲氧基吡啶-3-羧酸
CAS Number
16727-43-8
MDL Number
MFCD00075582
PubChem SID
24863158
160998128
PubChem CID
853178

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4818773  H Acceptors
H Donor LogD (pH = 5.5) 0.23006552 
LogD (pH = 7.4) -1.53693  Log P 1.2867289 
Molar Refractivity 44.7107 cm3 Polarizability 16.91496 Å3
Polar Surface Area 68.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
140-144 °C(lit.) expand Show data source
Storage Warning
IRRITANT 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
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C8H9NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 372714 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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