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(Q82124530)
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English
Dihydroisoxazole, 2a
group of stereoisomers with the chemical formula C₂₁H₂₁BrN₂O₅
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Statements
instance of
group of stereoisomers
0 references
subclass of
chemical compound
0 references
mass
460.063383872
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₂₁H₂₁BrN₂O₅
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
O=C(OCC1CC(Br)=NO1)C(Cc1ccccc1)N=C(O)OCc1ccccc1
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
O=C(OCC1CC(Br)=NO1)[C@H](Cc1ccccc1)N=C(O)OCc1ccccc1
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C21H21BrN2O5/c22-19-12-17(29-24-19)14-27-20(25)18(11-15-7-3-1-4-8-15)23-21(26)28-13-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,23,26)/t17?,18-/m0/s1
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InChIKey
WZJKLDRPBUZBBJ-ZVAWYAOSSA-N
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CAS Registry Number
744198-12-7
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PubChem CID
644320
1 reference
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
UniChem compound ID
34456835
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID70349372
0 references
DSSTOX compound identifier
DTXCID70300443
0 references
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