CAS
938458-88-9 Purity
96%
938458-88-9 Purity
96%
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1-(3,4-Dimethylbenzyl)piperazin-2-one
CAS
938458-92-5
Catalog Number
ACM938458925
Category
Other Products
Molecular Weight
218.294820 [g/mol]
Molecular Formula
C13H18N2O
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Specification
Synonyms
1-(3,4-Dimethylbenzyl)piperazin-2-one, 938458-92-5, Ambcb4004205, CTK5H3500, MolPort-013-564-141, AKOS011594590, AG-H-84175, MCULE-8667953390, 1-(3,4-dimethylbenzyl)-2-piperazinone, AK106623, KB-213533
IUPAC Name
1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
Canonical SMILES
CC1=C(C=C(C=C1)CN2CCNCC2=O)C
InChI Key
JDQLCQPPLOATHR-UHFFFAOYSA-N
Boiling Point
409.5ºC at 760 mmHg
Flash Point
201.5ºC
Density
1.086g/cm³
Exact Mass
218.14200
H-Bond Acceptor
2
H-Bond Donor
1
What is the molecular formula of the compound 1-(3,4-Dimethylbenzyl)piperazin-2-one?
The molecular formula is C13H18N2O.
What is the molecular weight of the compound?
The molecular weight is 218.29 g/mol.
What is the IUPAC name of the compound?
The IUPAC name is 1-[(3,4-dimethylphenyl)methyl]piperazin-2-one.
What is the InChI of the compound?
The InChI is InChI=1S/C13H18N2O/c1-10-3-4-12(7-11(10)2)9-15-6-5-14-8-13(15)16/h3-4,7,14H,5-6,8-9H2,1-2H3.
What is the InChIKey of the compound?
The InChIKey is JDQLCQPPLOATHR-UHFFFAOYSA-N.
What is the Canonical SMILES of the compound?
The Canonical SMILES is CC1=C(C=C(C=C1)CN2CCNCC2=O)C.
How many hydrogen bond donor count does the compound have?
The compound has 1 hydrogen bond donor count.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 1.3.
What is the topological polar surface area of the compound?
The topological polar surface area is 32.3 Ų.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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