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24667-09-2 molecular structure
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2-hydroxy-4,6-dimethylpyridine-3-carboxylic acid

ChemBase ID: 54173
Molecular Formular: C8H9NO3
Molecular Mass: 167.16196
Monoisotopic Mass: 167.05824315
SMILES and InChIs

SMILES:
c1(c(nc(cc1C)C)O)C(=O)O
Canonical SMILES:
Cc1cc(C)c(c(n1)O)C(=O)O
InChI:
InChI=1S/C8H9NO3/c1-4-3-5(2)9-7(10)6(4)8(11)12/h3H,1-2H3,(H,9,10)(H,11,12)
InChIKey:
IBXQMVFDHWEASI-UHFFFAOYSA-N

Cite this record

CBID:54173 http://www.chembase.cn/molecule-54173.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-4,6-dimethylpyridine-3-carboxylic acid
IUPAC Traditional name
2-hydroxy-4,6-dimethylpyridine-3-carboxylic acid
Synonyms
2-Hydroxy-4,6-dimethylnicotinic acid
4,6-Dimethyl-2-hydroxynicotinic acid
2-Hydroxy-4,6-dimethyl-nicotinic acid
CAS Number
24667-09-2
MDL Number
MFCD00234425
PubChem SID
162058936
PubChem CID
247444

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3157845  H Acceptors
H Donor LogD (pH = 5.5) -0.1712585 
LogD (pH = 7.4) -1.4243796  Log P 1.9988401 
Molar Refractivity 43.0844 cm3 Polarizability 15.96449 Å3
Polar Surface Area 70.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
234 - 236°C expand Show data source
Partition Coefficient
1.038 expand Show data source
Hydrophobicity(logP)
0.268 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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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