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330680-46-1 molecular structure
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methyl 2,6-bis[4-(methoxycarbonyl)pyridin-2-yl]pyridine-4-carboxylate

ChemBase ID: 141615
Molecular Formular: C21H17N3O6
Molecular Mass: 407.37618
Monoisotopic Mass: 407.11173528
SMILES and InChIs

SMILES:
COC(=O)c1ccnc(c1)c1cc(cc(n1)c1cc(ccn1)C(=O)OC)C(=O)OC
Canonical SMILES:
COC(=O)c1cc(nc(c1)c1nccc(c1)C(=O)OC)c1nccc(c1)C(=O)OC
InChI:
InChI=1S/C21H17N3O6/c1-28-19(25)12-4-6-22-15(8-12)17-10-14(21(27)30-3)11-18(24-17)16-9-13(5-7-23-16)20(26)29-2/h4-11H,1-3H3
InChIKey:
YDXTYOYBYASPDS-UHFFFAOYSA-N

Cite this record

CBID:141615 http://www.chembase.cn/molecule-141615.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,6-bis[4-(methoxycarbonyl)pyridin-2-yl]pyridine-4-carboxylate
IUPAC Traditional name
methyl 2,6-bis[4-(methoxycarbonyl)pyridin-2-yl]pyridine-4-carboxylate
Synonyms
Trimethyl 2,2′:6′,2″-terpyridine-4,4′,4″-tricarboxylate
2,2′:6′,2″-三联吡啶-4,4′,4″-三羧酸三甲酯
CAS Number
330680-46-1
MDL Number
MFCD11042545
PubChem SID
162235849
PubChem CID
66776557

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
690163 external link Add to cart Please log in.
Data Source Data ID
PubChem 66776557 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.168457  LogD (pH = 7.4) 3.1685107 
Log P 3.1685114  Molar Refractivity 104.4476 cm3
Polarizability 42.822914 Å3 Polar Surface Area 117.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.5% (HPLC) expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C21H17N3O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 690163 external link
Packaging
100 mg in poly bottle
500 mg in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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