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1060805-95-9,56022-09-4 molecular structure
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4-chloro-6-methylpyridine-3-carboxylic acid

ChemBase ID: 237547
Molecular Formular: C7H6ClNO2
Molecular Mass: 171.58104
Monoisotopic Mass: 171.00870612
SMILES and InChIs

SMILES:
c1(c(cc(nc1)C)Cl)C(=O)O
Canonical SMILES:
Cc1cc(Cl)c(cn1)C(=O)O
InChI:
InChI=1S/C7H6ClNO2/c1-4-2-6(8)5(3-9-4)7(10)11/h2-3H,1H3,(H,10,11)
InChIKey:
NPFSHIQNHIGKKL-UHFFFAOYSA-N

Cite this record

CBID:237547 http://www.chembase.cn/molecule-237547.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-6-methylpyridine-3-carboxylic acid
IUPAC Traditional name
4-chloro-6-methylpyridine-3-carboxylic acid
Synonyms
4-chloro-6-methylpyridine-3-carboxylic acid
4-Chloro-6-methylnicotinic acid
CAS Number
1060805-95-9,56022-09-4
1060805-95-9
MDL Number
MFCD11520850
PubChem SID
164293457
PubChem CID
45789733

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45789733 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1471987  H Acceptors
H Donor LogD (pH = 5.5) -0.6750474 
LogD (pH = 7.4) -2.1364746  Log P 0.042636793 
Molar Refractivity 40.5536 cm3 Polarizability 15.512167 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.454 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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