CAS
92693-02-2 Purity
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92693-02-2 Purity
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4-[4-[(2-Bromophenyl)methyl]-1-piperazinyl]benzoic acid ethyl ester
CAS
926934-01-2
Catalog Number
ACM926934012
Category
Other Products
Molecular Weight
403.31
Molecular Formula
C20H23BrN2O2
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Specification
Synonyms
Ethyl 4-(4-(2-Bromobenzyl)piperazin-1-yl)benzoate;
IUPAC Name
ethyl 4-[4-[(2-bromophenyl)methyl]piperazin-1-yl]benzoate
Canonical SMILES
CCOC(=O)C1=CC=C(C=C1)N2CCN(CC2)CC3=CC=CC=C3Br
InChI Key
QCFBDQSHLKFOGJ-UHFFFAOYSA-N
Appearance
Light Brown Solid
Exact Mass
402.09400
H-Bond Acceptor
4
H-Bond Donor
0
What is the molecular formula of the compound in PubChem CID 16109102?
The molecular formula is C20H23BrN2O2.
What is the molecular weight of the compound?
The molecular weight is 403.3 g/mol.
What are some synonyms for the compound?
Some synonyms include Ethyl 4-(4-(2-Bromobenzyl)piperazin-1-yl)benzoate, and Benzoic acid, 4-[4-[(2-bromophenyl)methyl]-1-piperazinyl]-, ethyl ester.
What is the Canonical SMILES for the compound?
CCOC(=O)C1=CC=C(C=C1)N2CCN(CC2)CC3=CC=CC=C3Br
What is the InChIKey for the compound?
QCFBDQSHLKFOGJ-UHFFFAOYSA-N
How many hydrogen bond acceptor counts does the compound have?
The compound has 4 hydrogen bond acceptor counts.
What is the topological polar surface area of the compound?
The topological polar surface area is 32.8 Ų.
Does the compound have any defined atom stereocenters?
No, the compound does not have any defined atom stereocenters.
How many rotatable bond counts does the compound have?
The compound has 6 rotatable bond counts.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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