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473837-10-4 molecular structure
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4,5-dichloropyridine-3-carboxylic acid

ChemBase ID: 92038
Molecular Formular: C6H3Cl2NO2
Molecular Mass: 191.99952
Monoisotopic Mass: 190.9540837
SMILES and InChIs

SMILES:
n1cc(c(c(c1)C(=O)O)Cl)Cl
Canonical SMILES:
OC(=O)c1cncc(c1Cl)Cl
InChI:
InChI=1S/C6H3Cl2NO2/c7-4-2-9-1-3(5(4)8)6(10)11/h1-2H,(H,10,11)
InChIKey:
FLHXJEWJASHMBK-UHFFFAOYSA-N

Cite this record

CBID:92038 http://www.chembase.cn/molecule-92038.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-dichloropyridine-3-carboxylic acid
IUPAC Traditional name
4,5-dichloropyridine-3-carboxylic acid
Synonyms
4,5-Dichloropyridine-3-carboxylic acid
3-Carboxy-4,5-dichloropyridine
3,4-Dichloropyridine-5-carboxylic acid
4,5-Dichloronicotinic acid
CAS Number
473837-10-4
MDL Number
MFCD01861987
PubChem SID
162078736
PubChem CID
2736089

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2736089 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.591372  H Acceptors
H Donor LogD (pH = 5.5) -0.28857037 
LogD (pH = 7.4) -1.7269411  Log P 1.6212456 
Molar Refractivity 40.7669 cm3 Polarizability 15.785834 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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