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5860-71-9 molecular structure
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2,6-dimethylpyridine-3-carboxylic acid

ChemBase ID: 77908
Molecular Formular: C8H9NO2
Molecular Mass: 151.16256
Monoisotopic Mass: 151.06332853
SMILES and InChIs

SMILES:
n1c(c(ccc1C)C(=O)O)C
Canonical SMILES:
Cc1nc(C)ccc1C(=O)O
InChI:
InChI=1S/C8H9NO2/c1-5-3-4-7(8(10)11)6(2)9-5/h3-4H,1-2H3,(H,10,11)
InChIKey:
LZKZDAMNFOVXBN-UHFFFAOYSA-N

Cite this record

CBID:77908 http://www.chembase.cn/molecule-77908.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dimethylpyridine-3-carboxylic acid
IUPAC Traditional name
2,6-dimethylpyridine-3-carboxylic acid
Synonyms
2,6-dimethylpyridine-3-carboxylic acid
2,6-Dimethylpyridine-3-carboxylic acid
3-Carboxy-2,6-dimethylpyridine
2,6-Dimethylnicotinic acid
CAS Number
5860-71-9
MDL Number
MFCD06738677
PubChem SID
162042751
PubChem CID
11715203

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.0756102  H Acceptors
H Donor LogD (pH = 5.5) -1.4455138 
LogD (pH = 7.4) -2.2240193  Log P -1.408002 
Molar Refractivity 40.3403 cm3 Polarizability 15.306642 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
168 - 170°C expand Show data source
168-169°C expand Show data source
Hydrophobicity(logP)
1.497 expand Show data source
Storage Warning
Irritant/Store under Argon expand Show data source
Purity
95% expand Show data source
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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