Methyl 4,6-Dichloronicotinate - CAS 65973-52-6

Catalog:	BB032870
Product Name:	Methyl 4,6-Dichloronicotinate
CAS:	65973-52-6
Synonyms:	4,6-dichloro-3-pyridinecarboxylic acid methyl ester; methyl 4,6-dichloropyridine-3-carboxylate

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Computed Properties

IUPAC Name:	methyl 4,6-dichloropyridine-3-carboxylate
Description:	Methyl 4,6-Dichloronicotinate (CAS# 65973-52-6) is a useful research chemical.
Molecular Weight:	206.03
Molecular Formula:	C7H5Cl2NO2
Canonical SMILES:	COC(=O)C1=CN=C(C=C1Cl)Cl
InChI:	InChI=1S/C7H5Cl2NO2/c1-12-7(11)4-3-10-6(9)2-5(4)8/h2-3H,1H3
InChI Key:	JEJMDUMJSZTJTI-UHFFFAOYSA-N
Boiling Point:	260 °C at 760 mmHg
Density:	1.426 g/cm³
MDL:	MFCD04125732
LogP:	2.17500

Publication Number	Title	Priority Date
WO-2021211741-A1	Substituted pyridines for the treatment of inflammatory diseases	20200414
WO-2021204626-A1	Aryl and heteroaryl-carboxamide substituted heteroaryl compounds as tyk2 inhibitors	20200406
WO-2021168197-A1	Bifunctional degraders of interleukin-1 receptor-associated kinases and therapeutic use thereof	20200219
WO-2021158495-A1	Benzo[5,6][1,4]dioxino[2,3-b]pyridine compounds useful as irak4 inhibitors	20200203
JP-2021119130-A	A drug consisting of a fused lactam derivative	20200129

PMID	Publication Date	Title	Journal
21202720	20080503	Methyl 4,6-dichloro-pyridine-3-carboxyl-ate	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H302 (50%): 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:	177
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	204.9697338
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	204.9697338
Rotatable Bond Count:	2
Topological Polar Surface Area:	39.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3