Macitentan Impurity 36

CAT: 1596-AR-M03734-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-M03734-02Size:25 Units

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CAS Number

2253990-09-7

Synonyms

2,2'- ((5- (4-bromophenyl) pyrimidine-4,6-diyl) bis (oxy) ) bis (ethan-1-ol)

Molecular Formula

C14H15BrN2O4

Molecular Weight

355.19

API Name

Macitentan

Chemical Information

2-[5-(4-Bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]oxyethanol

CAS Number	2253990-09-7
PubChem CID	176476627
IUPAC Name	2-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]oxyethanol
Molecular Formula	C14H15BrN2O4
Molecular Weight	355.18
XLogP	1.8
Topological Polar Surface Area	84.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	21
Formal Charge	0
Complexity	274

SMILES

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

InChI

InChI=1S/C14H15BrN2O4/c15-11-3-1-10(2-4-11)12-13(20-7-5-18)16-9-17-14(12)21-8-6-19/h1-4,9,18-19H,5-8H2

InChIKey

LDSFUBMFKYLXFM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2253990-09-7

CID: 176476627

Formula: C14H15BrN2O4

MW: 355.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	355.18
XLogP3	1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	354.02152
Monoisotopic Mass	354.02152
Topological Polar Surface Area	84.7 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	274
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