5-Amino-4,6-dichloropyrimidine - CAS 5413-85-4

Name: 5-Amino-4,6-dichloropyrimidine
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	4,6-dichloropyrimidin-5-amine
Description:	An intermediate in the production of many biological inhibitors.
Molecular Weight:	163.99
Molecular Formula:	C4H3Cl2N3
Canonical SMILES:	C1=NC(=C(C(=N1)Cl)N)Cl
InChI:	InChI=1S/C4H3Cl2N3/c5-3-2(7)4(6)9-1-8-3/h1H,7H2
InChI Key:	NIGDWBHWHVHOAD-UHFFFAOYSA-N
Boiling Point:	267.1 °C at 760 mmHg
Melting Point:	143-148 °C
Purity:	95 %
Density:	1.606 g/cm³
Appearance:	Straw yellow solid
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture.
MDL:	MFCD00006108
LogP:	1.94680

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
22989530	20121015	Compound instability in dimethyl sulphoxide, case studies with 5-aminopyrimidines and the implications for compound storage and screening	Bioorganic & medicinal chemistry letters
17715968	20070914	Synthesis of oxepane ring containing monocyclic, conformationally restricted bicyclic and spirocyclic nucleosides from D-glucose: a cycloaddition approach	The Journal of organic chemistry
16872180	20060804	Sequential ring-closing metathesis and nitrone cycloaddition on glucose-derived substrates: a divergent approach to analogues of spiroannulated carbanucleosides and conformationally locked nucleosides	The Journal of organic chemistry
16677011	20060501	An efficient and regiospecific strategy to N7-substituted purines and its application to a library of trisubstituted purines	Journal of combinatorial chemistry
16292872	20051125	Single-step syntheses of 2-amino-7-chlorothiazolo[5,4-d]pyrimidines: intermediates for bivalent thiazolopyrimidines	The Journal of organic chemistry

Complexity:	89.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	162.9704025
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	162.9704025
Rotatable Bond Count:	0
Topological Polar Surface Area:	51.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4