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22047-86-5 molecular structure
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4,6-dimethylpyridine-3-carboxylic acid

ChemBase ID: 89257
Molecular Formular: C8H9NO2
Molecular Mass: 151.16256
Monoisotopic Mass: 151.06332853
SMILES and InChIs

SMILES:
n1cc(c(cc1C)C)C(=O)O
Canonical SMILES:
Cc1cc(C)ncc1C(=O)O
InChI:
InChI=1S/C8H9NO2/c1-5-3-6(2)9-4-7(5)8(10)11/h3-4H,1-2H3,(H,10,11)
InChIKey:
DNXREYUMWKSTJU-UHFFFAOYSA-N

Cite this record

CBID:89257 http://www.chembase.cn/molecule-89257.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6-dimethylpyridine-3-carboxylic acid
IUPAC Traditional name
4,6-dimethylpyridine-3-carboxylic acid
Synonyms
4,6-Dimethylpyridine-3-carboxylic acid
4,6-Dimethylnicotinic acid
4,6-Dimethyl-nicotinic acid
CAS Number
22047-86-5
MDL Number
MFCD00234424
PubChem SID
162076139
PubChem CID
817290

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.0682774  H Acceptors
H Donor LogD (pH = 5.5) -0.6370174 
LogD (pH = 7.4) -1.4394764  Log P -0.60166234 
Molar Refractivity 40.79 cm3 Polarizability 15.305031 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)
Partition Coefficient
0.942 expand Show data source
Storage Warning
Irritant 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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