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1033202-47-9 molecular structure
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methyl 5-[6-(methoxycarbonyl)pyridin-3-yl]pyridine-2-carboxylate

ChemBase ID: 290895
Molecular Formular: C14H12N2O4
Molecular Mass: 272.25608
Monoisotopic Mass: 272.07970687
SMILES and InChIs

SMILES:
O=C(c1ccc(c2ccc(C(=O)OC)nc2)cn1)OC
Canonical SMILES:
COC(=O)c1ccc(cn1)c1ccc(nc1)C(=O)OC
InChI:
InChI=1S/C14H12N2O4/c1-19-13(17)11-5-3-9(7-15-11)10-4-6-12(16-8-10)14(18)20-2/h3-8H,1-2H3
InChIKey:
NDOFOEHKVAYSDT-UHFFFAOYSA-N

Cite this record

CBID:290895 http://www.chembase.cn/molecule-290895.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-[6-(methoxycarbonyl)pyridin-3-yl]pyridine-2-carboxylate
IUPAC Traditional name
methyl 5-[6-(methoxycarbonyl)pyridin-3-yl]pyridine-2-carboxylate
Synonyms
Dimethyl [3,3'-bipyridine]-6,6'-dicarboxylate
CAS Number
1033202-47-9
PubChem SID
180676426
PubChem CID
46738787

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230361 Please log in.
Data Source Data ID
PubChem 46738787 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.563664  LogD (pH = 7.4) 1.5637795 
Log P 1.5637809  Molar Refractivity 70.187 cm3
Polarizability 28.346117 Å3 Polar Surface Area 78.38 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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