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951030-57-2 molecular structure
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2,5-dimethylpyridine-4-carboxylic acid

ChemBase ID: 802818
Molecular Formular: C8H9NO2
Molecular Mass: 151.16256
Monoisotopic Mass: 151.06332853
SMILES and InChIs

SMILES:
OC(=O)c1cc(ncc1C)C
Canonical SMILES:
Cc1ncc(c(c1)C(=O)O)C
InChI:
InChI=1S/C8H9NO2/c1-5-4-9-6(2)3-7(5)8(10)11/h3-4H,1-2H3,(H,10,11)
InChIKey:
CADZSRNNJKOKIR-UHFFFAOYSA-N

Cite this record

CBID:802818 http://www.chembase.cn/molecule-802818.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethylpyridine-4-carboxylic acid
IUPAC Traditional name
2,5-dimethylpyridine-4-carboxylic acid
Synonyms
2,5-DIMETHYLISONICOTINIC ACID
CAS Number
951030-57-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O19376 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O19376 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.0994855  H Acceptors
H Donor LogD (pH = 5.5) -0.63203186 
LogD (pH = 7.4) -1.1930496  Log P -0.6170108 
Molar Refractivity 40.79 cm3 Polarizability 15.306729 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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