Macitentan Impurity 58

CAT: 1299-RM-M010358-04Size: 100 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M010358-04Size:100 mg

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CAS Number

706811-25-8

Synonyms

5- (4-bromophenyl) -6-hydroxypyrimidin-4 (3H) -one

Molecular Formula

C10H7BrN2O2

Molecular Weight

267.08

Target Alternative Name

Macitentan

Product Name Synonym

5- (4-bromophenyl) -6-hydroxypyrimidin-4 (3H) -one

Chemical Information

5-(4-Bromophenyl)-6-hydroxy-4(1H)-pyrimidinone

CAS Number	706811-25-8
PubChem CID	54191439
IUPAC Name	5-(4-bromophenyl)-4-hydroxy-1H-pyrimidin-6-one
Molecular Formula	C10H7BrN2O2
Molecular Weight	267.08
XLogP	1.5
Topological Polar Surface Area	61.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	15
Formal Charge	0
Complexity	330

SMILES

C1=CC(=CC=C1C2=C(N=CNC2=O)O)Br

InChI

InChI=1S/C10H7BrN2O2/c11-7-3-1-6(2-4-7)8-9(14)12-5-13-10(8)15/h1-5H,(H2,12,13,14,15)

InChIKey

PIUMVXYVNAISNG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 706811-25-8

CID: 54191439

Formula: C10H7BrN2O2

MW: 267.08

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	267.08
XLogP3	1.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	265.96909
Monoisotopic Mass	265.96909
Topological Polar Surface Area	61.7 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	330
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