4-Chloro-6-(1-imidazolyl)pyrimidine - CAS 114834-02-5

Catalog:	BB003438
Product Name:	4-Chloro-6-(1-imidazolyl)pyrimidine
CAS:	114834-02-5
Synonyms:	4-chloro-6-(1-imidazolyl)pyrimidine; 4-chloro-6-imidazol-1-ylpyrimidine

Technical Data

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Computed Properties

IUPAC Name:	4-chloro-6-imidazol-1-ylpyrimidine
Description:	4-Chloro-6-(1-imidazolyl)pyrimidine (CAS# 114834-02-5) is a useful research chemical.
Molecular Weight:	180.59
Molecular Formula:	C7H5ClN4
Canonical SMILES:	C1=CN(C=N1)C2=CC(=NC=N2)Cl
InChI:	InChI=1S/C7H5ClN4/c8-6-3-7(11-4-10-6)12-2-1-9-5-12/h1-5H
InChI Key:	BOBHIPMYQAROLL-UHFFFAOYSA-N
Boiling Point:	371.2 °C at 760 mmHg
Density:	1.47 g/cm³
Storage:	Inert atmosphere, 2-8 °C
MDL:	MFCD01631197
LogP:	1.31570

Publication Number	Title	Priority Date
JP-2021512079-A	GCN2 inhibitor and its use	20180129
JP-2014156472-A	Quinuclidine compounds as Î±7 nicotinic acetylcholine receptor ligands	20140428
JP-5714745-B2	Quinuclidine compounds as Î±7 nicotinic acetylcholine receptor ligands	20140428
CA-2899399-A1	Amino-substituted isothiazoles	20130130
EP-2951174-A1	Amino-substituted isothiazoles	20130130

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	154
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.0202739
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	180.0202739
Rotatable Bond Count:	1
Topological Polar Surface Area:	43.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2