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1211581-22-4 molecular structure
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2-methoxy-3-methylpyridine-4-carboxylic acid

ChemBase ID: 798884
Molecular Formular: C8H9NO3
Molecular Mass: 167.16196
Monoisotopic Mass: 167.05824315
SMILES and InChIs

SMILES:
OC(=O)c1c(c(ncc1)OC)C
Canonical SMILES:
COc1nccc(c1C)C(=O)O
InChI:
InChI=1S/C8H9NO3/c1-5-6(8(10)11)3-4-9-7(5)12-2/h3-4H,1-2H3,(H,10,11)
InChIKey:
KFDYCRPBLIHWCR-UHFFFAOYSA-N

Cite this record

CBID:798884 http://www.chembase.cn/molecule-798884.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-3-methylpyridine-4-carboxylic acid
IUPAC Traditional name
2-methoxy-3-methylpyridine-4-carboxylic acid
Synonyms
2-methoxy-3-methylisonicotinic acid
CAS Number
1211581-22-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O12588 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O12588 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3945475  H Acceptors
H Donor LogD (pH = 5.5) -0.736275 
LogD (pH = 7.4) -2.042694  Log P 1.363364 
Molar Refractivity 42.9752 cm3 Polarizability 16.104742 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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