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2-(4-Methylpiperazin-1-ylmethyl)benzoic acid - ≥95%, high purity , CAS No.514209-40-6

COA

Grade & Purity:

≥95%

Cas Number: 514209-40-6
Molecular Weight: 234.3
PubChem CID: 4769784

In stock

Item Number

B709345

Grouped product items
SKU	Size	Availability	Price
B709345-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$108.90
B709345-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$270.90
B709345-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$902.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acids
Alternative Parents	Phenylmethylamines Benzylamines Benzoyl derivatives N-methylpiperazines Aralkylamines Trialkylamines Amino acids Carboxylic acids Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Benzoic acid - Benzoyl - Benzylamine - Phenylmethylamine - N-methylpiperazine - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Piperazine - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Amino acid - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	2-[(4-methylpiperazin-1-yl)methyl]benzoic acid
INCHI	InChI=1S/C13H18N2O2/c1-14-6-8-15(9-7-14)10-11-4-2-3-5-12(11)13(16)17/h2-5H,6-10H2,1H3,(H,16,17)
InChIKey	QFGAZCPGMRUCDN-UHFFFAOYSA-N
Smiles	CN1CCN(CC1)CC2=CC=CC=C2C(=O)O
Isomeric SMILES	CN1CCN(CC1)CC2=CC=CC=C2C(=O)O
PubChem CID	4769784
Molecular Weight	234.3

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	234.290 g/mol
XLogP3	-1.200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	234.137 Da
Monoisotopic Mass	234.137 Da
Topological Polar Surface Area	43.800 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	262.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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