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66662-48-4 molecular structure
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2-chloro-4,6-dimethylpyridine-3-carboxylic acid

ChemBase ID: 114925
Molecular Formular: C8H8ClNO2
Molecular Mass: 185.60762
Monoisotopic Mass: 185.02435618
SMILES and InChIs

SMILES:
c1(c(c(cc(n1)C)C)C(=O)O)Cl
Canonical SMILES:
Cc1cc(C)c(c(n1)Cl)C(=O)O
InChI:
InChI=1S/C8H8ClNO2/c1-4-3-5(2)10-7(9)6(4)8(11)12/h3H,1-2H3,(H,11,12)
InChIKey:
CXNWZXGXVPYAST-UHFFFAOYSA-N

Cite this record

CBID:114925 http://www.chembase.cn/molecule-114925.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4,6-dimethylpyridine-3-carboxylic acid
IUPAC Traditional name
2-chloro-4,6-dimethylpyridine-3-carboxylic acid
Synonyms
2-Chloro-4,6-dimethylnicotinic acid
CAS Number
66662-48-4
MDL Number
MFCD02110082
PubChem SID
162101091
PubChem CID
591127

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 591127 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4915886  H Acceptors
H Donor LogD (pH = 5.5) -0.14666888 
LogD (pH = 7.4) -1.504335  Log P 1.7203593 
Molar Refractivity 46.6561 cm3 Polarizability 17.31564 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
105 - 107°C expand Show data source
Partition Coefficient
1.938 expand Show data source
Hydrophobicity(logP)
1.653 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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