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54221-93-1 molecular structure
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2,6-dimethylpyridine-4-carboxylic acid

ChemBase ID: 89811
Molecular Formular: C8H9NO2
Molecular Mass: 151.16256
Monoisotopic Mass: 151.06332853
SMILES and InChIs

SMILES:
n1c(cc(cc1C)C(=O)O)C
Canonical SMILES:
OC(=O)c1cc(C)nc(c1)C
InChI:
InChI=1S/C8H9NO2/c1-5-3-7(8(10)11)4-6(2)9-5/h3-4H,1-2H3,(H,10,11)
InChIKey:
JRJLLMLYUFAZOM-UHFFFAOYSA-N

Cite this record

CBID:89811 http://www.chembase.cn/molecule-89811.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dimethylpyridine-4-carboxylic acid
IUPAC Traditional name
2,6-dimethylpyridine-4-carboxylic acid
Synonyms
2,6-Dimethylpyridine-4-carboxylic acid
4-Carboxy-2,6-dimethylpyridine
2,6-Dimethylisonicotinic acid
2,6-Dimethyl-isonicotinic acid
CAS Number
54221-93-1
MDL Number
MFCD03731176
PubChem SID
162076667
PubChem CID
4531896

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.18614031  H Acceptors
H Donor LogD (pH = 5.5) -1.4649459 
LogD (pH = 7.4) -1.7981539  Log P -1.458344 
Molar Refractivity 40.3403 cm3 Polarizability 15.306278 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
276-291°C expand Show data source
Partition Coefficient
0.943 expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
Purity
95+% expand Show data source
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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