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1379302-65-4 molecular structure
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ethyl 6-ethynylpyridine-2-carboxylate

ChemBase ID: 292808
Molecular Formular: C10H9NO2
Molecular Mass: 175.18396
Monoisotopic Mass: 175.06332853
SMILES and InChIs

SMILES:
O=C(OCC)c1nc(C#C)ccc1
Canonical SMILES:
CCOC(=O)c1cccc(n1)C#C
InChI:
InChI=1S/C10H9NO2/c1-3-8-6-5-7-9(11-8)10(12)13-4-2/h1,5-7H,4H2,2H3
InChIKey:
VQRWDYUSCLOARS-UHFFFAOYSA-N

Cite this record

CBID:292808 http://www.chembase.cn/molecule-292808.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 6-ethynylpyridine-2-carboxylate
IUPAC Traditional name
ethyl 6-ethynylpyridine-2-carboxylate
Synonyms
Ethyl 6-ethynylpicolinate
CAS Number
1379302-65-4
PubChem SID
180678339
PubChem CID
70700976

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241676 Please log in.
Data Source Data ID
PubChem 70700976 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8383862  LogD (pH = 7.4) 1.8383942 
Log P 1.8383943  Molar Refractivity 45.1033 cm3
Polarizability 18.283142 Å3 Polar Surface Area 39.19 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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