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894074-82-9 molecular structure
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3-chloro-6-methylpyridine-2-carboxylic acid

ChemBase ID: 813674
Molecular Formular: C7H6ClNO2
Molecular Mass: 171.58104
Monoisotopic Mass: 171.00870612
SMILES and InChIs

SMILES:
OC(=O)c1c(ccc(n1)C)Cl
Canonical SMILES:
Cc1ccc(c(n1)C(=O)O)Cl
InChI:
InChI=1S/C7H6ClNO2/c1-4-2-3-5(8)6(9-4)7(10)11/h2-3H,1H3,(H,10,11)
InChIKey:
XPCOXERJHDZKON-UHFFFAOYSA-N

Cite this record

CBID:813674 http://www.chembase.cn/molecule-813674.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-6-methylpyridine-2-carboxylic acid
IUPAC Traditional name
3-chloro-6-methylpyridine-2-carboxylic acid
Synonyms
3-chloro-6-methylpicolinic acid
CAS Number
894074-82-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35749 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35749 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 0.07944203  Molar Refractivity 40.1816 cm3
Polarizability 15.524482 Å3 Polar Surface Area 50.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 0.50623363  H Acceptors
H Donor LogD (pH = 5.5) -0.6661056 
LogD (pH = 7.4) -1.8786302 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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