Macitentan Impurity 25

CAT: 1596-AR-M03757-05Size: 150Dry Ice: NoHazardous: No

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CAT#:1596-AR-M03757-05Size:150

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CAS Number

1246922-88-2

Synonyms

2- ((5-bromopyrimidin-2-yl) oxy) ethan-1-ol

Molecular Formula

C6H7BrN2O2

Molecular Weight

219.04

API Name

Macitentan

Chemical Information

2-((5-Bromopyrimidin-2-yl)oxy)ethan-1-ol

CAS Number	1246922-88-2
PubChem CID	63868414
IUPAC Name	2-(5-bromopyrimidin-2-yl)oxyethanol
Molecular Formula	C6H7BrN2O2
Molecular Weight	219.04
XLogP	0.5
Topological Polar Surface Area	55.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	11
Formal Charge	0
Complexity	107

SMILES

C1=C(C=NC(=N1)OCCO)Br

InChI

InChI=1S/C6H7BrN2O2/c7-5-3-8-6(9-4-5)11-2-1-10/h3-4,10H,1-2H2

InChIKey

IZOVVFPEDIYGKF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1246922-88-2

CID: 63868414

Formula: C6H7BrN2O2

MW: 219.04

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	219.04
XLogP3	0.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	217.96909
Monoisotopic Mass	217.96909
Topological Polar Surface Area	55.2 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	107
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