4,6-Dichloropyrimidine-5-carboxaldehyde - CAS 5305-40-8

Name: 4,6-Dichloropyrimidine-5-carboxaldehyde
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB028024
Product Name:	4,6-Dichloropyrimidine-5-carboxaldehyde
CAS:	5305-40-8
Synonyms:	4,6-dichloropyrimidine-5-carbaldehyde

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Computed Properties

IUPAC Name:	4,6-dichloropyrimidine-5-carbaldehyde
Description:	4,6-Dichloropyrimidine-5-carboxaldehyde (CAS# 5305-40-8) is a useful research chemical.
Molecular Weight:	176.99
Molecular Formula:	C5H2Cl2N2O
Canonical SMILES:	C1=NC(=C(C(=N1)Cl)C=O)Cl
InChI:	InChI=1S/C5H2Cl2N2O/c6-4-3(1-10)5(7)9-2-8-4/h1-2H
InChI Key:	XQSJHQXYQAUDFC-UHFFFAOYSA-N
Boiling Point:	286.1 °C at 760 mmHg
Melting Point:	70-72 °C
Purity:	98 %
Density:	1.588 g/cm³
Appearance:	White to off-white solid
MDL:	MFCD02257701
LogP:	1.59590

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]C15H22O5S.Na
Sulfophenyl nonanoate sodium salt
[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[70199-62-1]C8H10ClNO
(4-Pyridyl)acetone Hydrochloride
[55441-25-3]C8H7N3O
1-(2-Cyanophenyl)urea
[957292-12-5]C8H10N2O2
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid
[927676-51-5]C10H6BrNO3
2-(6-Bromo-3-indolyl)-2-oxoacetic Acid

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GHS Hazard Statement:	H302 (98.47%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P272, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-113264924-A	Dioxane pyrimidine derivative and preparation method and application thereof	20200214
WO-2021123798-A1	1h-pyrazolo[3,4-d]pyrimidine compounds useful for the treatment of platinum-resistant cancer	20191219
US-2021139517-A1	Bicyclic heteroaryl compounds and uses thereof	20191108
WO-2021092115-A1	Bicyclic heteroaryl compounds and uses thereof	20191108
JP-2021050161-A	Heterocyclic compounds and their uses	20190925

PMID	Publication Date	Title	Journal
21509500	20111101	Synthesis of highly substituted 2,3-dihydropyrimido[4,5-d]pyrimidin-4(1H)-ones from 4,6-dichloro-5-formylpyrimidine, amines and aldehydes	Molecular diversity
20828158	20101014	Expanding the diversity of allosteric bcr-abl inhibitors	Journal of medicinal chemistry

Complexity:	123
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	175.9544181
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	175.9544181
Rotatable Bond Count:	1
Topological Polar Surface Area:	42.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6