CAS
921938-67-2 Purity
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921938-67-2 Purity
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Benzoicacid,2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-,hydrochloride(1:1)
CAS
921938-77-4
Catalog Number
ACM921938774
Category
Other Products
Molecular Weight
270.758
Molecular Formula
C13H18N2O2.ClH
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Specification
Synonyms
2-(4-Methylperhydro-1,4-diazepin-1-yl)benzoic acid hydrochloride 0.5 hydrate;2-(4-Methylhomopiperazin-1-yl)benzoic acid hydrochloride hemihydrate;2-(4-methylperhydro-1,4-diazepin-1-yl)benzoic acid hydrochloride hemihydrate;2-(4-METHYLHOMOPIPERAZIN-1-YL)B
IUPAC Name
2-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrochloride
Canonical SMILES
CN1CCCN(CC1)C2=CC=CC=C2C(=O)O.Cl
InChI Key
UCYNEWGETFFMQY-UHFFFAOYSA-N
Boiling Point
480.3ºC at 760 mmHg
Melting Point
167ºC
Flash Point
244.3ºC
Exact Mass
270.11400
H-Bond Acceptor
4
H-Bond Donor
2
What is the molecular formula of the compound with PubChem CID 24229621?
The molecular formula is C13H19ClN2O2.
What is the IUPAC name of the compound?
The IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrochloride.
What is the molecular weight of the compound?
The molecular weight is 270.75 g/mol.
What are some synonyms for the compound?
Synonyms include 921938-77-4, 2-(4-methyl-1,4-diazepan-1-yl)benzoic acid hydrochloride, and others.
What is the InChIKey of the compound?
The InChIKey is UCYNEWGETFFMQY-UHFFFAOYSA-N.
How many hydrogen bond donor counts does the compound have?
The compound has 2 hydrogen bond donor counts.
What is the topological polar surface area of the compound?
The topological polar surface area is 43.8 Ų.
Is the compound's structure canonicalized?
Yes, the compound's structure is canonicalized.
How many covalently-bonded units does the compound have?
The compound has 2 covalently-bonded units.
When was the compound last modified in the PubChem database?
The compound was last modified on December 30, 2023.
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