2,4,6-Trichloro-5-pyrimidinecarboxaldehyde - CAS 50270-27-4

Catalog:	BB026986
Product Name:	2,4,6-Trichloro-5-pyrimidinecarboxaldehyde
CAS:	50270-27-4
Synonyms:	2,4,6-trichloro-5-pyrimidinecarboxaldehyde; 2,4,6-trichloropyrimidine-5-carbaldehyde

Technical Data

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Computed Properties

IUPAC Name:	2,4,6-trichloropyrimidine-5-carbaldehyde
Description:	2,4,6-Trichloro-5-pyrimidinecarboxaldehyde (CAS# 50270-27-4) is a useful reagent for organic synthesis.
Molecular Weight:	211.43
Molecular Formula:	C5HCl3N2O
Canonical SMILES:	C(=O)C1=C(N=C(N=C1Cl)Cl)Cl
InChI:	InChI=1S/C5HCl3N2O/c6-3-2(1-11)4(7)10-5(8)9-3/h1H
InChI Key:	KVJIRFGNHAAUNQ-UHFFFAOYSA-N
Boiling Point:	278.592 °C at 760 mmHg
Density:	1.713 g/cm³
MDL:	MFCD02257700
LogP:	2.24930

Publication Number	Title	Priority Date
WO-2021133915-A1	Ectonucleotide pyrophosphatase/phosphodiesterase 1 (enpp1) modulators and uses thereof	20191223
WO-2021080980-A1	Pyrimidine amide compounds and use thereof	20191022
EP-3800188-A1	Substituted pyrazolopyrimidines as irak4 inhibitors	20191002
WO-2021064077-A1	Substituted pyrazolopyrimidines as irak4 inhibitors	20191002
WO-2021061515-A1	Shp2 inhibitors and uses thereof	20190923

PMID	Publication Date	Title	Journal
18179232	20080201	A regioselective approach to trisubstituted 2 (or 6)-arylaminopyrimidine-5-carbaldehydes and their application in the synthesis of structurally and electronically unique GlambdaC base precursors	The Journal of organic chemistry

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GHS Hazard Statement:	H301+H311+H331 (16.67%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
Precautionary Statement:	P260, P261, P264, P270, P271, P280, P301+P310, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	145
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	209.915446
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	209.915446
Rotatable Bond Count:	1
Topological Polar Surface Area:	42.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5