4-Bromo-3-methyl-1H-pyrazole - CAS 13808-64-5

Name: 4-Bromo-3-methyl-1H-pyrazole
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	4-bromo-5-methyl-1H-pyrazole
Description:	4-Bromo-3-methyl-1H-pyrazole (CAS# 13808-64-5) is an intermdiate used to prepare substituted piperidines as potent, selective, CNS-penetrant α4β2 nicotinic acetylcholine receptor potentiators. It is also used to prepare small molecular B2 receptor antagonists.
Molecular Weight:	161.00
Molecular Formula:	C4H5BrN2
Canonical SMILES:	CC1=C(C=NN1)Br
InChI:	InChI=1S/C4H5BrN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,7)
InChI Key:	IXQPRETWBGVNPJ-UHFFFAOYSA-N
Boiling Point:	259.9 °C at 760 mmHg
Density:	1.723 g/cm³
Storage:	Keep in dark place, Inert atmosphere, Room temperature
MDL:	MFCD00005241
LogP:	1.48060

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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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:	1.3