tert- Butyl 4- Bromo- 2- (1H- pyrrolo[2, 3- b] pyridin- 5- yloxy)benzoate - CAS 1628047-84-6

Name: tert- Butyl 4- Bromo- 2- (1H- pyrrolo[2, 3- b] pyridin- 5- yloxy)benzoate
Brand: BOC Sciences
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Catalog:	BB071567
Product Name:	tert- Butyl 4- Bromo- 2- (1H- pyrrolo[2, 3- b] pyridin- 5- yloxy)benzoate
CAS:	1628047-84-6
Synonyms:	tert-butyl 2-((1H-pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-bromobenzoate; tert-butyl 4-bromo-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate; tert-butyl 4-bromo-2-{1H-pyrrolo[2,3-b]pyridin-5-yloxy}benzoate; Benzoic acid, 4-bromo-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-, 1,1-dimethylethyl ester; tert-butyl 4-bromo-2-{1h-pyrrolo[2,3-b]pyridin-5-yloxybenzoate; tert-Butyl 2-((1H-pyrrolo(2,3-b)pyridin-5-yl)oxy)-4-bromobenzoate

Technical Data

IUPAC Name:	tert-butyl 4-bromo-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
Description:	tert- Butyl 4- Bromo- 2- (1H- pyrrolo[2, 3- b] pyridin- 5- yloxy)benzoate is used in the synthesis of apoptosis-inducing agents. Intermediate of Venetoclax (A112430), a potent and selective BCL-2 inhibitor that achieves potent antitumour activity while sparing platelets.
Molecular Weight:	389.24
Molecular Formula:	C18H17BrN2O3
Canonical SMILES:	CC(C)(C)OC(=O)C1=C(C=C(C=C1)Br)OC2=CN=C3C(=C2)C=CN3
InChI:	InChI=1S/C18H17BrN2O3/c1-18(2,3)24-17(22)14-5-4-12(19)9-15(14)23-13-8-11-6-7-20-16(11)21-10-13/h4-10H,1-3H3,(H,20,21)
InChI Key:	QTUZSJSEZUZNAS-UHFFFAOYSA-N
Melting Point:	188 - 190°C
Solubility:	Chloroform (Slightly), DMSO (Slightly)
Appearance:	White to Off-White Solid
Storage:	-20°C, Inert atmosphere
References:	Davids, M. & Letai, A. Cancer Cell, 23, 139 (2013); Souers, A.,et al. Nat. Med., 19, 202 (2013); Vaillant, F., et al. Cancer Cell, 24, 120 (2013); Vogler, M., et al. Brit. J. Haematol., 163, 139 (2013).

Complexity:	454
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	388.04225
Formal Charge:	0
Heavy Atom Count:	24
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	388.04225
Rotatable Bond Count:	5
Topological Polar Surface Area:	64.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.4