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54718-39-7 molecular structure
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2,5,6-trichloropyridine-3-carboxylic acid

ChemBase ID: 291899
Molecular Formular: C6H2Cl3NO2
Molecular Mass: 226.44458
Monoisotopic Mass: 224.91511135
SMILES and InChIs

SMILES:
OC(=O)c1cc(Cl)c(Cl)nc1Cl
Canonical SMILES:
Clc1cc(C(=O)O)c(nc1Cl)Cl
InChI:
InChI=1S/C6H2Cl3NO2/c7-3-1-2(6(11)12)4(8)10-5(3)9/h1H,(H,11,12)
InChIKey:
XMJRZCYSCMZVJQ-UHFFFAOYSA-N

Cite this record

CBID:291899 http://www.chembase.cn/molecule-291899.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5,6-trichloropyridine-3-carboxylic acid
IUPAC Traditional name
2,5,6-trichloropyridine-3-carboxylic acid
Synonyms
2,5,6-Trichloronicotinic acid
CAS Number
54718-39-7
MDL Number
MFCD02070018
PubChem SID
180677430
PubChem CID
4190038

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD236969 Please log in.
Data Source Data ID
PubChem 4190038 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6049998  H Acceptors
H Donor LogD (pH = 5.5) 0.7751101 
LogD (pH = 7.4) -0.6756436  Log P 2.6656446 
Molar Refractivity 47.6943 cm3 Polarizability 17.887438 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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