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500890-84-6 molecular structure
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2-(3,6-dichloropyridin-2-yl)acetic acid

ChemBase ID: 801206
Molecular Formular: C7H5Cl2NO2
Molecular Mass: 206.0261
Monoisotopic Mass: 204.96973377
SMILES and InChIs

SMILES:
C(C(=O)O)c1nc(ccc1Cl)Cl
Canonical SMILES:
OC(=O)Cc1nc(Cl)ccc1Cl
InChI:
InChI=1S/C7H5Cl2NO2/c8-4-1-2-6(9)10-5(4)3-7(11)12/h1-2H,3H2,(H,11,12)
InChIKey:
KFDPEKUWLJEGHI-UHFFFAOYSA-N

Cite this record

CBID:801206 http://www.chembase.cn/molecule-801206.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,6-dichloropyridin-2-yl)acetic acid
IUPAC Traditional name
(3,6-dichloropyridin-2-yl)acetic acid
Synonyms
(3,6-DICHLOROPYRIDIN-2-YL)ACETIC ACID
CAS Number
500890-84-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O17533 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O17533 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8567023  H Acceptors
H Donor LogD (pH = 5.5) -0.38383457 
LogD (pH = 7.4) -1.2818935  Log P 2.2074385 
Molar Refractivity 45.5076 cm3 Polarizability 17.618744 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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