4-Amino-2-chloropyrimidine - CAS 7461-50-9

Catalog:	BB035119
Product Name:	4-Amino-2-chloropyrimidine
CAS:	7461-50-9
Synonyms:	2-chloropyrimidin-4-amine

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Computed Properties

IUPAC Name:	2-chloropyrimidin-4-amine
Description:	4-Amino-2-chloropyrimidine (CAS# 7461-50-9) is a useful research chemical.
Molecular Weight:	129.55
Molecular Formula:	C4H4ClN3
Canonical SMILES:	C1=CN=C(N=C1N)Cl
InChI:	InChI=1S/C4H4ClN3/c5-4-7-2-1-3(6)8-4/h1-2H,(H2,6,7,8)
InChI Key:	LPBDZVNGCNTELM-UHFFFAOYSA-N
Boiling Point:	338.8 °C at 760 mmHg
Purity:	97.0 %
Density:	1.437 g/cm³
MDL:	MFCD00194051
LogP:	1.29340

Publication Number	Title	Priority Date
US-2016083365-A1	Quinolinone pyrimidines compositions as mutant-isocitrate dehydrogenase inhibitors	20140919
WO-2015164643-A1	Inhibiting the transient receptor potential a1 ion channel	20140423
WO-2015157556-A1	Treatment of gvhd	20140409
US-2015225375-A1	Cyclopropylamines as lsd1 inhibitors	20140213
WO-2015123437-A1	Cyclopropylamines as lsd1 inhibitors	20140213

PMID	Publication Date	Title	Journal
22346940	20120201	2-Chloro-pyrimidin-4-amine	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H302 (97.56%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501
Signal Word:	Warning

Complexity:	77.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	129.0093748
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	129.0093748
Rotatable Bond Count:	0
Topological Polar Surface Area:	51.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8