CAS
904814-43-3 Purity
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904814-43-3 Purity
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Specification
The molecular formula is C12H8BrN3.
The molecular weight is 274.12 g/mol.
The IUPAC name is 3-bromo-2-phenylimidazo[1,2-a]pyrimidine.
The InChI is InChI=1S/C12H8BrN3/c13-11-10(9-5-2-1-3-6-9)15-12-14-7-4-8-16(11)12/h1-8H.
The InChIKey is ADGMBHUSGZGHTE-UHFFFAOYSA-N.
The canonical SMILES is C1=CC=C(C=C1)C2=C(N3C=CC=NC3=N2)Br.
The XLogP3-AA value is 3.8.
It has 0 hydrogen bond donor counts.
The topological polar surface area is 30.2 Å2.
Yes, it is a canonicalized compound.