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Cenobamate 1-Ethanone Impurity

CAT: 1596-AR-C05350-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C05350-01Size:10 Units
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CAS Number
1259059-68-1
Synonyms
1- (2-Chlorophenyl) -2- (1H-tetrazol-1-yl) ethanone; 1- (2-Chlorophenyl) -2- (1,2,3,4-tetrazol-1-yl) ethan-1-one; Impurity SKL21554
Molecular Formula
C9H7ClN4O
Molecular Weight
222.63
API Name
Cenobamate

Chemical Information

1-(2-Chlorophenyl)-2-(1-tetrazolyl)ethanone
CAS Number1259059-68-1
PubChem CID52914739
IUPAC Name1-(2-chlorophenyl)-2-(tetrazol-1-yl)ethanone
Molecular FormulaC9H7ClN4O
Molecular Weight222.63
XLogP1.7
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count15
Formal Charge0
Complexity238
SMILES
C1=CC=C(C(=C1)C(=O)CN2C=NN=N2)Cl
InChI
InChI=1S/C9H7ClN4O/c10-8-4-2-1-3-7(8)9(15)5-14-6-11-12-13-14/h1-4,6H,5H2
InChIKey
QNEUPDOKMWBPGA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(2-Chlorophenyl)-2-(1-tetrazolyl)ethanone
CAS: 1259059-68-1
CID: 52914739
Formula: C9H7ClN4O
MW: 222.63
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight222.63
XLogP31.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass222.0308386
Monoisotopic Mass222.0308386
Topological Polar Surface Area60.7 Ų
Heavy Atom Count15
Formal Charge0
Complexity238
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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RM-C140205-01Cenobamate Impurity 5
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RM-C140214-01Cenobamate Impurity 14
RM-C140209-01Cenobamate Impurity 9
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