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(Q82684233)
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English
2-Bromo-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]benzonitrile
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
chemical compound
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mass
293.052759612
dalton
1 reference
based on heuristic
inferred from isomeric SMILES
chemical formula
C₁₃H₁₆BrN₃
0 references
canonical SMILES
CC1CN(c2ccc(C#N)c(Br)c2)C(C)CN1
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
C[C@H]1CN[C@@H](CN1C2=CC(=C(C=C2)C#N)Br)C
0 references
Identifiers
InChI
InChI=1S/C13H16BrN3/c1-9-8-17(10(2)7-16-9)12-4-3-11(6-15)13(14)5-12/h3-5,9-10,16H,7-8H2,1-2H3/t9-,10+/m1/s1
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InChIKey
MAECVOXVODFPQK-ZJUUUORDSA-N
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CAS Registry Number
648423-69-2
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PubChem CID
68693690
1 reference
matched by identifier from
InChIKey
InChIKey
MAECVOXVODFPQK-ZJUUUORDSA-N
UniChem compound ID
68227230
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID50738846
1 reference
matched by identifier from
InChIKey
InChIKey
MAECVOXVODFPQK-ZJUUUORDSA-N
DSSTOX compound identifier
DTXCID40689590
0 references
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