3-Bromo-4-formyl-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxy - CAS 85591-99-7

Catalog:	BB061982
Product Name:	3-Bromo-4-formyl-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxy
CAS:	85591-99-7
Synonyms:	(2,2,5,5-Tetramethyl-3-bromo-4-formyl-3-pyrroline-1-yloxy)radical; 3-Bromo-4-formyl-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxy

Technical Data

Description:	3-Bromo-4-formyl-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxy is an intermediate in the synthesis of highly active spin labelling reagents.
Molecular Weight:	247.11
Molecular Formula:	C9H13BrNO2
Canonical SMILES:	CC1(C(=C(C(N1[O])(C)C)Br)C=O)C
InChI:	InChI=1S/C9H13BrNO2/c1-8(2)6(5-12)7(10)9(3,4)11(8)13/h5H,1-4H3
InChI Key:	RSSNJAMZRRCASK-UHFFFAOYSA-N
Solubility:	Chloroform, DCM
Appearance:	Yellow Solid
Storage:	-20°C, Inert atmosphere
References:	Kalaim, T., et al: Synthesis., 10, 1702 (2010); Fawzi, N.L., et al. J. Biomolec. NMR., 51, 105 (2011).

Complexity:	281
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	246.01297
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	246.01297
Rotatable Bond Count:	1
Topological Polar Surface Area:	21.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8