Ethyl 4-Chloronicotinate - CAS 37831-62-2

Catalog:	BB023438
Product Name:	Ethyl 4-Chloronicotinate
CAS:	37831-62-2
Synonyms:	4-chloro-3-pyridinecarboxylic acid ethyl ester; ethyl 4-chloropyridine-3-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 4-chloropyridine-3-carboxylate
Description:	Ethyl 4-Chloronicotinate was used in the synthesis of nicotinamide analogs and 4-Benzofuranyloxynicotinamide derivatives as potential therapeutic agents.
Molecular Weight:	185.61
Molecular Formula:	C8H8ClNO2
Canonical SMILES:	CCOC(=O)C1=C(C=CN=C1)Cl
InChI:	InChI=1S/C8H8ClNO2/c1-2-12-8(11)6-5-10-4-3-7(6)9/h3-5H,2H2,1H3
InChI Key:	STYWLPMGYBPSRJ-UHFFFAOYSA-N
MDL:	MFCD05664028
LogP:	1.91170

Publication Number	Title	Priority Date
CN-110698394-A	2- (2-chloronicotinamido) ethyl benzoate derivative and preparation method and application thereof	20191025
CN-110698394-B	2- (2-chloronicotinamido) ethyl benzoate derivative and preparation method and application thereof	20191025
WO-2021066958-A1	Inhibitor of btk and mutants thereof	20191005
WO-2020243459-A1	Thiadiazolyl derivatives as dna polymerase theta inhibitors	20190531
US-2020299304-A1	Anthelmintic aza-benzothiophene and aza-benzofuran compounds	20190319

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	163
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	185.0243562
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	185.0243562
Rotatable Bond Count:	3
Topological Polar Surface Area:	39.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7