Macitentan Impurity 42

CAT: 1596-AR-M03739-04Size: 100 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-M03739-04Size:100 Units

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CAS Number

1532412-37-5

Synonyms

5- (3-Bromophenyl) -4,6-dichloropyrimidine

Molecular Formula

C10H5BrCl2N2

Molecular Weight

303.97

API Name

Macitentan

Chemical Information

5-(3-Bromophenyl)-4,6-dichloropyrimidine

CAS Number	1532412-37-5
PubChem CID	79440580
IUPAC Name	5-(3-bromophenyl)-4,6-dichloropyrimidine
Molecular Formula	C10H5BrCl2N2
Molecular Weight	303.97
XLogP	4.4
Topological Polar Surface Area	25.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	15
Formal Charge	0
Complexity	208

SMILES

C1=CC(=CC(=C1)Br)C2=C(N=CN=C2Cl)Cl

InChI

InChI=1S/C10H5BrCl2N2/c11-7-3-1-2-6(4-7)8-9(12)14-5-15-10(8)13/h1-5H

InChIKey

MCMBVOPBEUYCBU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1532412-37-5

CID: 79440580

Formula: C10H5BrCl2N2

MW: 303.97

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	303.97
XLogP3	4.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	301.90132
Monoisotopic Mass	301.90132
Topological Polar Surface Area	25.8 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	208
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