Macitentan Impurity 14

CAT: 1596-AR-M01028-06Size: 250 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-M01028-06Size:250 Units

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CAS Number

2211059-05-9

Synonyms

2- ((6-amino-5- (4-bromophenyl) pyrimidin-4-yl) oxy) ethanol

Molecular Formula

C12H12BrN3O2

Molecular Weight

310.15

API Name

Macitentan

Chemical Information

2-[[6-Amino-5-(4-bromophenyl)-4-pyrimidinyl]oxy]-ethanol

CAS Number	2211059-05-9
PubChem CID	68724716
IUPAC Name	2-[6-amino-5-(4-bromophenyl)pyrimidin-4-yl]oxyethanol
Molecular Formula	C12H12BrN3O2
Molecular Weight	310.15
XLogP	1.8
Topological Polar Surface Area	81.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	18
Formal Charge	0
Complexity	249

SMILES

C1=CC(=CC=C1C2=C(N=CN=C2OCCO)N)Br

InChI

InChI=1S/C12H12BrN3O2/c13-9-3-1-8(2-4-9)10-11(14)15-7-16-12(10)18-6-5-17/h1-4,7,17H,5-6H2,(H2,14,15,16)

InChIKey

HLNYGZPPKJPZSG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2211059-05-9

CID: 68724716

Formula: C12H12BrN3O2

MW: 310.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	310.15
XLogP3	1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	309.01129
Monoisotopic Mass	309.01129
Topological Polar Surface Area	81.3 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	249
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