Macitentan Impurity 77

CAT: 1299-RM-M010377-02Size: 100 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M010377-02Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

60122-80-7

Synonyms

4-chloro-5-phenylpyrimidine

Molecular Formula

C10H7ClN2

Molecular Weight

190.63

Target Alternative Name

Macitentan

Chemical Information

4-Chloro-5-phenylpyrimidine

CAS Number	60122-80-7
PubChem CID	2755772
IUPAC Name	4-chloro-5-phenylpyrimidine
Molecular Formula	C10H7ClN2
Molecular Weight	190.63
XLogP	2.8
Topological Polar Surface Area	25.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	13
Formal Charge	0
Complexity	157

SMILES

C1=CC=C(C=C1)C2=CN=CN=C2Cl

InChI

InChI=1S/C10H7ClN2/c11-10-9(6-12-7-13-10)8-4-2-1-3-5-8/h1-7H

InChIKey

RKDLCPYEVZVXGD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 60122-80-7

CID: 2755772

Formula: C10H7ClN2

MW: 190.63

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	190.63
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	190.0297759
Monoisotopic Mass	190.0297759
Topological Polar Surface Area	25.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	157
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