1,4,5-Oxadiazepane Dihydrobromide - CAS 243973-70-8

Catalog:	BB058558
Product Name:	1,4,5-Oxadiazepane Dihydrobromide
CAS:	243973-70-8
Synonyms:	Hexahydro-1,4,5-oxadiazepine Dihydrobromide

Technical Data

Computed Properties

IUPAC Name:	1,4,5-oxadiazepanedihydrobromide
Description:	1,4,5-Oxadiazepane Dihydrobromide is an intermediate in the synthesis of Pinoxaden Despivoloyl (P469520) which is a useful intermediate in the preparation of the pesticide pinoxaden (P469505).
Molecular Weight:	102.14 + 2(80.91)
Molecular Formula:	C4H10N2O·2(HBr)
Canonical SMILES:	C1COCCNN1.Br.Br
InChI:	InChI=1S/C4H10N2O.2BrH/c1-3-7-4-2-6-5-1/h5-6H,1-4H22*1H
InChI Key:	GDUYCADEONCGGH-UHFFFAOYSA-N
Appearance:	Light brown solid
References:	Wan, Q. Xiandai Nongyao, 14, 25 (2015); EPA: Fed. Reg., 70, 43313 (2005).

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Complexity:	43
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	3
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	263.92959
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	4
Isotope Atom Count:	0
Monoisotopic Mass:	261.93164
Rotatable Bond Count:	0
Topological Polar Surface Area:	33.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0