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

ChemBase ID: 55874
Molecular Formular: C8H10ClNO2
Molecular Mass: 187.6235
Monoisotopic Mass: 187.04000625
SMILES and InChIs

SMILES:
n1c(cc(c(c1)C(=O)O)C)C.Cl
Canonical SMILES:
Cc1cc(C)ncc1C(=O)O.Cl
InChI:
InChI=1S/C8H9NO2.ClH/c1-5-3-6(2)9-4-7(5)8(10)11;/h3-4H,1-2H3,(H,10,11);1H
InChIKey:
LALMKYCSXJWFIT-UHFFFAOYSA-N

Cite this record

CBID:55874 http://www.chembase.cn/molecule-55874.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6-dimethylpyridine-3-carboxylic acid hydrochloride
IUPAC Traditional name
4,6-dimethylpyridine-3-carboxylic acid hydrochloride
Synonyms
4,6-Dimethylnicotinic acid hydrochloride
CAS Number
22047-86-5
MDL Number
MFCD19103652
PubChem SID
162060637
PubChem CID
56773825

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
061048 external link Add to cart Please log in.
Data Source Data ID
PubChem 56773825 external link

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

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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