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162104803 molecular structure
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6-methoxy-2-methylpyridine-3-carboxylic acid

ChemBase ID: 90467
Molecular Formular: C8H9NO3
Molecular Mass: 167.16196
Monoisotopic Mass: 167.05824315
SMILES and InChIs

SMILES:
n1c(c(ccc1OC)C(=O)O)C
Canonical SMILES:
COc1ccc(c(n1)C)C(=O)O
InChI:
InChI=1S/C8H9NO3/c1-5-6(8(10)11)3-4-7(9-5)12-2/h3-4H,1-2H3,(H,10,11)
InChIKey:
FVJDKDPPYPBOEP-UHFFFAOYSA-N

Cite this record

CBID:90467 http://www.chembase.cn/molecule-90467.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methoxy-2-methylpyridine-3-carboxylic acid
IUPAC Traditional name
6-methoxy-2-methylpyridine-3-carboxylic acid
Synonyms
6-Methoxy-2-methylpyridine-3-carboxylic acid
3-Carboxy-6-methoxy-2-methylpyridine
6-Methoxy-2-methylnicotinic acid
PubChem SID
162104803
PubChem CID
53395577

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR60139 external link Add to cart Please log in.
Data Source Data ID
PubChem 53395577 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6698587  H Acceptors
H Donor LogD (pH = 5.5) -0.92378515 
LogD (pH = 7.4) -2.3648622  Log P 0.78067595 
Molar Refractivity 42.5255 cm3 Polarizability 16.103233 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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