7-Bromopyrrolo[2,1-f][1,2,4]triazin-4-amine - CAS 937046-98-5

Catalog:	BB073044
Product Name:	7-Bromopyrrolo[2,1-f][1,2,4]triazin-4-amine
CAS:	937046-98-5
Synonyms:	7-Bromopyrrolo[2,1-f][1,2,4]triazin-4-amine; 7-Bromopyrrolo[2,1-f]-[1,2,4]triazin-4-amine

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine
Description:	7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine is used in preparation of N-Heterocyclic compounds for pharmaceutical use including as anticancer agents and PRMT5 inhibitors.
Molecular Weight:	213.03
Molecular Formula:	C6H5BrN4
Canonical SMILES:	C1=C2C(=NC=NN2C(=C1)Br)N
InChI:	InChI=1S/C6H5BrN4/c7-5-2-1-4-6(8)9-3-10-11(4)5/h1-3H,(H2,8,9,10)
InChI Key:	YGCJBESZJIGDMP-UHFFFAOYSA-N
References:	Debing, Y., et al. PCT Int. Appl., (2020).

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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:	211.96976
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	211.96976
Rotatable Bond Count:	0
Topological Polar Surface Area:	56.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1