2-Acetyl-5-bromopyrimidine - CAS 1189169-37-6

Catalog:	BB004341
Product Name:	2-Acetyl-5-bromopyrimidine
CAS:	1189169-37-6
Synonyms:	1-(5-bromo-2-pyrimidinyl)ethanone; 1-(5-bromopyrimidin-2-yl)ethanone

Technical Data

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Computed Properties

IUPAC Name:	1-(5-bromopyrimidin-2-yl)ethanone
Description:	2-Acetyl-5-bromopyrimidine (CAS# 1189169-37-6) is a useful research chemical.
Molecular Weight:	201.02
Molecular Formula:	C6H5BrN2O
Canonical SMILES:	CC(=O)C1=NC=C(C=N1)Br
InChI:	InChI=1S/C6H5BrN2O/c1-4(10)6-8-2-5(7)3-9-6/h2-3H,1H3
InChI Key:	NZGSEUQFYKCKRU-UHFFFAOYSA-N
LogP:	1.44170

Publication Number	Title	Priority Date
WO-2021133831-A1	Compositions for use for the inhibition of dihydroorotate dehydrogenase	20191226
US-2020206233-A1	Heterocyclic compounds as mutant idh inhibitors	20181231
WO-2020141439-A1	Heterocyclic compounds as mutant idh inhibitors	20181231
WO-2020041301-A1	Pharmaceutical compounds for the treatment of complement factor d medical disorders	20180820
EP-3841086-A1	Pharmaceutical compounds for the treatment of complement factor d medical disorders	20180820

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	132
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	199.95853
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	199.95853
Rotatable Bond Count:	1
Topological Polar Surface Area:	42.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9