Macitentan Impurity 26

CAT: 1596-AR-M03725-05Size: 150Dry Ice: NoHazardous: No

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CAT#:1596-AR-M03725-05Size:150

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CAS Number

149506-35-4

Synonyms

Dimethyl 2- (4-bromophenyl) malonate

Molecular Formula

C11H11BrO4

Molecular Weight

287.11

API Name

Macitentan

Chemical Information

1,3-Dimethyl 2-(4-bromophenyl)propanedioate

CAS Number	149506-35-4
PubChem CID	21750597
IUPAC Name	dimethyl 2-(4-bromophenyl)propanedioate
Molecular Formula	C11H11BrO4
Molecular Weight	287.11
XLogP	2.5
Topological Polar Surface Area	52.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	16
Formal Charge	0
Complexity	243

SMILES

COC(=O)C(C1=CC=C(C=C1)Br)C(=O)OC

InChI

InChI=1S/C11H11BrO4/c1-15-10(13)9(11(14)16-2)7-3-5-8(12)6-4-7/h3-6,9H,1-2H3

InChIKey

UODIEONWLZBSEK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 149506-35-4

CID: 21750597

Formula: C11H11BrO4

MW: 287.11

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	287.11
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	285.98407
Monoisotopic Mass	285.98407
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	243
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes