CAS
940364-46-5 Purity
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940364-46-5 Purity
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Benzoic acid,4-[4-(phenylmethyl)-1-piperazinyl]-
CAS
94038-26-3
Catalog Number
ACM94038263
Category
Other Products
Molecular Weight
296.36
Molecular Formula
C18H20N2O2
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Specification
Synonyms
AKOS BB-5317;4-(4-BENZYL-PIPERAZIN-1-YL)-BENZOIC ACID;RARECHEM AL BE 1230
IUPAC Name
4-(4-benzylpiperazin-1-yl)benzoic acid
Canonical SMILES
C1CN(CCN1CC2=CC=CC=C2)C3=CC=C(C=C3)C(=O)O
InChI Key
HLZACPQJCRXAQY-UHFFFAOYSA-N
Boiling Point
482.4ºC at 760 mmHg
Flash Point
245.5ºC
Density
1.216g/cm³
Exact Mass
296.15200
H-Bond Acceptor
4
H-Bond Donor
1
What is the IUPAC name of the compound?
The IUPAC name of the compound is 4-(4-benzylpiperazin-1-yl)benzoic acid.
What is the InChI of the compound?
The InChI of the compound is InChI=1S/C18H20N2O2/c21-18(22)16-6-8-17(9-7-16)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,21,22).
What is the InChIKey of the compound?
The InChIKey of the compound is HLZACPQJCRXAQY-UHFFFAOYSA-N.
What is the canonical SMILES of the compound?
The canonical SMILES of the compound is C1CN(CCN1CC2=CC=CC=C2)C3=CC=C(C=C3)C(=O)O.
What is the molecular weight of the compound?
The molecular weight of the compound is 296.4 g/mol.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value of the compound is 0.6.
How many hydrogen bond donor count does the compound have?
The compound has 1 hydrogen bond donor count.
How many hydrogen bond acceptor count does the compound have?
The compound has 4 hydrogen bond acceptor count.
How many rotatable bond count does the compound have?
The compound has 4 rotatable bond count.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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