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883107-62-8 molecular structure
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methyl 3-amino-2,6-dichloropyridine-4-carboxylate

ChemBase ID: 78425
Molecular Formular: C7H6Cl2N2O2
Molecular Mass: 221.04074
Monoisotopic Mass: 219.9806328
SMILES and InChIs

SMILES:
n1c(c(c(cc1Cl)C(=O)OC)N)Cl
Canonical SMILES:
COC(=O)c1cc(Cl)nc(c1N)Cl
InChI:
InChI=1S/C7H6Cl2N2O2/c1-13-7(12)3-2-4(8)11-6(9)5(3)10/h2H,10H2,1H3
InChIKey:
WJJUPJNQONPAJG-UHFFFAOYSA-N

Cite this record

CBID:78425 http://www.chembase.cn/molecule-78425.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-amino-2,6-dichloropyridine-4-carboxylate
IUPAC Traditional name
methyl 3-amino-2,6-dichloropyridine-4-carboxylate
Synonyms
Methyl 3-amino-2,6-dichloropyridine-4-carboxylate
Methyl 3-amino-2,6-dichloroisonicotinate
CAS Number
883107-62-8
PubChem SID
162043192
PubChem CID
2763082

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763082 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.714897  H Acceptors
H Donor LogD (pH = 5.5) 2.228568 
LogD (pH = 7.4) 2.228568  Log P 2.228568 
Molar Refractivity 52.359 cm3 Polarizability 19.048311 Å3
Polar Surface Area 65.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful expand Show data source
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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