2-Bromo-4-methylimidazole - CAS 23328-88-3

Catalog:	BB018009
Product Name:	2-Bromo-4-methylimidazole
CAS:	23328-88-3
Synonyms:	2-bromo-5-methyl-1H-imidazole; 2-bromo-5-methyl-1H-imidazole

Technical Data

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Computed Properties

IUPAC Name:	2-bromo-5-methyl-1H-imidazole
Description:	2-Bromo-4-methylimidazole (CAS# 23328-88-3) is a useful research chemical.
Molecular Weight:	161.00
Molecular Formula:	C4H5BrN2
Canonical SMILES:	CC1=CN=C(N1)Br
InChI:	InChI=1S/C4H5BrN2/c1-3-2-6-4(5)7-3/h2H,1H3,(H,6,7)
InChI Key:	AYQISCMXBQVMSY-UHFFFAOYSA-N
Boiling Point:	280.7 °C at 760 mmHg
Density:	1.723 g/cm³
Appearance:	Solid
LogP:	1.48060

Publication Number	Title	Priority Date
WO-2021127499-A1	Protein tyrosine phosphatase inhibitors and methods of use thereof	20191218
CN-110563728-A	Preparation method of linagliptin intermediate	20190923
CN-110563728-B	Preparation method of linagliptin intermediate	20190923
WO-2021021893-A1	Compounds for use in treating neurological disorders	20190729
WO-2020243415-A2	Tead inhibitors and uses thereof	20190531

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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

Complexity:	66.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	159.96361
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	159.96361
Rotatable Bond Count:	0
Topological Polar Surface Area:	28.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5