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Ethyl 4-ethoxynicotinate

CAT: 0024-sc-327446Size: 1 gDry Ice: NoHazardous: No
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CAT#:0024-sc-327446Size:1 g
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CAS Number
33279-63-9

Chemical Information

Ethyl 4-ethoxynicotinate
CAS Number33279-63-9
PubChem CID12326824
IUPAC Nameethyl 4-ethoxypyridine-3-carboxylate
Molecular FormulaC10H13NO3
Molecular Weight195.21
XLogP1.4
Topological Polar Surface Area48.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count14
Formal Charge0
Complexity184
SMILES
CCOC1=C(C=NC=C1)C(=O)OCC
InChI
InChI=1S/C10H13NO3/c1-3-13-9-5-6-11-7-8(9)10(12)14-4-2/h5-7H,3-4H2,1-2H3
InChIKey
YHRJPBLXWUJBFG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 4-ethoxynicotinate
CAS: 33279-63-9
CID: 12326824
Formula: C10H13NO3
MW: 195.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight195.21
XLogP31.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass195.08954328
Monoisotopic Mass195.08954328
Topological Polar Surface Area48.4 Ų
Heavy Atom Count14
Formal Charge0
Complexity184
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
449256-01Ethyl 4-ethoxynicotinate
OR47832Ethyl 6-chloro-4-ethoxynicotinate
OR110041-01Ethyl 2-ethoxynicotinate
OR110066Ethyl 5-bromo-2-ethoxynicotinate
OR1079869Ethyl 2-chloro-6-ethoxynicotinate
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