Ethyl 2-Chloropyrimidine-5-carboxylate - CAS 89793-12-4

Catalog:	BB039599
Product Name:	Ethyl 2-Chloropyrimidine-5-carboxylate
CAS:	89793-12-4
Synonyms:	2-chloro-5-pyrimidinecarboxylic acid ethyl ester; ethyl 2-chloropyrimidine-5-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 2-chloropyrimidine-5-carboxylate
Description:	Ethyl 2-Chloropyrimidine-5-carboxylate (CAS# 89793-12-4) is used in the synthesis of Retinoid x receptor agonists (RXR) that are used in the treatment of cancers.
Molecular Weight:	186.60
Molecular Formula:	C7H7ClN2O2
Canonical SMILES:	CCOC(=O)C1=CN=C(N=C1)Cl
InChI:	InChI=1S/C7H7ClN2O2/c1-2-12-6(11)5-3-9-7(8)10-4-5/h3-4H,2H2,1H3
InChI Key:	IEMKQRSOAOPKRJ-UHFFFAOYSA-N
Boiling Point:	314.189 °C at 760 mmHg
Density:	1.312 g/cm³
MDL:	MFCD09863164
LogP:	1.30670

Publication Number	Title	Priority Date
WO-2021209055-A1	Imidazolinone derivative and use thereof in medicine	20200417
JP-2021134211-A	Combinations for the treatment of NAFLD / NASH and related diseases	20200224
WO-2021171163-A1	Combinations of diacylglycerol acyltransferase 2 inhibitors and acetyl-coa carboxylase inhibitor	20200224
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WO-2021161222-A1	Compounds useful in inhibiting diacylglycerol o-acyltransferase and methods of making and using the same	20200211

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GHS Hazard Statement:	H302+H312+H332 (33.33%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	158
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	186.0196052
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	186.0196052
Rotatable Bond Count:	3
Topological Polar Surface Area:	52.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5