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Ethyl 2-chloronicotinate

CAT: 0931-Fr12531-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0931-Fr12531-01Size:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1452-94-4
Bioactivity
Compound Fr12531, with CAS No. 1452-94-4, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr12531 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
Smiles
CCOC(=O)C1=C(Cl)N=CC=C1
Molecular Formula
C8H8ClNO2
Molecular Weight
185.61
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ethyl chloronicotinate
CAS Number1452-94-4
PubChem CID2796614
IUPAC Nameethyl 2-chloropyridine-3-carboxylate
Molecular FormulaC8H8ClNO2
Molecular Weight185.61
XLogP2
Topological Polar Surface Area39.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity163
SMILES
CCOC(=O)C1=C(N=CC=C1)Cl
InChI
InChI=1S/C8H8ClNO2/c1-2-12-8(11)6-4-3-5-10-7(6)9/h3-5H,2H2,1H3
InChIKey
PMIMPBYTPPRBGD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl chloronicotinate
CAS: 1452-94-4
CID: 2796614
Formula: C8H8ClNO2
MW: 185.61
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight185.61
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass185.0243562
Monoisotopic Mass185.0243562
Topological Polar Surface Area39.2 Ų
Heavy Atom Count12
Formal Charge0
Complexity163
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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Alternative Products

CatalogName
sc-263187AEthyl 2-chloronicotinate
HY-W016216R-01Ethyl 2-chloronicotinate (Standard)
AR-T06326-01Ethyl 6-chloronicotinate
sc-279111Ethyl 4-Chloronicotinate
TRC-E415135-500MGEthyl 6-Bromo-2-chloronicotinate
sc-327105Ethyl 2- (benzylamino) -5-chloronicotinate
OR1081694Ethyl 2-bromo-4-chloronicotinate
OR1052708-01Ethyl 5-bromo-2-chloronicotinate
OR1099157Ethyl 4-bromo-2-chloronicotinate
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