Empagliflozin Impurity 190

CAT: 1299-RM-E131790-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-E131790-01Size:10 mg

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CAS Number

2974322-07-9

Synonyms

(S) -3- (4- (3-bromo-2-chlorobenzyl) phenoxy) tetrahydrofuran

Molecular Formula

C17H16BrClO2

Molecular Weight

367.67

Target Alternative Name

Empagliflozin

Product Name Synonym

(S) -3- (4- (3-bromo-2-chlorobenzyl) phenoxy) tetrahydrofuran

Chemical Information

8J2Php7gny

CAS Number	2974322-07-9
PubChem CID	176474347
IUPAC Name	(3S)-3-[4-[(3-bromo-2-chlorophenyl)methyl]phenoxy]oxolane
Molecular Formula	C17H16BrClO2
Molecular Weight	367.7
XLogP	5.2
Topological Polar Surface Area	18.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	21
Formal Charge	0
Complexity	320

SMILES

C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C(=CC=C3)Br)Cl

InChI

InChI=1S/C17H16BrClO2/c18-16-3-1-2-13(17(16)19)10-12-4-6-14(7-5-12)21-15-8-9-20-11-15/h1-7,15H,8-11H2/t15-/m0/s1

InChIKey

UPPPDGDTCWZLJB-HNNXBMFYSA-N

Chemical Structure

2D Structure

CAS: 2974322-07-9

CID: 176474347

Formula: C17H16BrClO2

MW: 367.7

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	367.7
XLogP3	5.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	366.00222
Monoisotopic Mass	366.00222
Topological Polar Surface Area	18.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	320
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes