2-(5-Bromo-2-methylbenzoyl)-5-(4-fluorophenyl)thiophene - CAS 1132832-75-7

Name: 2-(5-Bromo-2-methylbenzoyl)-5-(4-fluorophenyl)thiophene
Brand: BOC Sciences
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Catalog:	BB072091
Product Name:	2-(5-Bromo-2-methylbenzoyl)-5-(4-fluorophenyl)thiophene
CAS:	1132832-75-7
Synonyms:	(5-Bromo-2-methylphenyl)[5-(4-fluorophenyl)-2-thienyl]methanone

Technical Data

IUPAC Name:	(5-bromo-2-methylphenyl)-[5-(4-fluorophenyl)thiophen-2-yl]methanone
Description:	2-(5-Bromo-2-methylbenzoyl)-5-(4-fluorophenyl)thiophene is an intermediate in the preparation of Canagliflozin which is a sodium-dependent glucose co-transporter 2 inhibitor used in the treatment of type 2 diabetes.
Molecular Weight:	375.25
Molecular Formula:	C18H12BrFOS
Canonical SMILES:	CC1=C(C=C(C=C1)Br)C(=O)C2=CC=C(S2)C3=CC=C(C=C3)F
InChI:	InChI=1S/C18H12BrFOS/c1-11-2-5-13(19)10-15(11)18(21)17-9-8-16(22-17)12-3-6-14(20)7-4-12/h2-10H,1H3
InChI Key:	DSNLQVKYUASMTN-UHFFFAOYSA-N
Melting Point:	122-125°C
Solubility:	DMSO (Slightly)
Appearance:	Light Yellow Solid
Storage:	-20°C
References:	Nomura, S., et al. J. Med. Chem., 53, 6355 (2010).

Complexity:	397
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	373.97763
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	373.97763
Rotatable Bond Count:	3
Topological Polar Surface Area:	45.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	6.1