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3-(1-Pyrrolidylmethyl)benzoic Acid Hydrochloride - ≥95%, high purity , CAS No.887922-93-2

COA

Grade & Purity:

≥95%

Cas Number: 887922-93-2
Molecular Weight: 241.71
PubChem CID: 18525874

In stock

Item Number

B729318

Grouped product items
SKU	Size	Availability	Price	Qty
B729318-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$256.90
B729318-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$737.90

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 Aralkylamines N-alkylpyrrolidines Trialkylamines Amino acids Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Benzoic acid - Benzoyl - Benzylamine - Phenylmethylamine - Aralkylamine - N-alkylpyrrolidine - Pyrrolidine - Amino acid or derivatives - Amino acid - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organic oxygen 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	3-(pyrrolidin-1-ylmethyl)benzoic acid;hydrochloride
INCHI	InChI=1S/C12H15NO2.ClH/c14-12(15)11-5-3-4-10(8-11)9-13-6-1-2-7-13;/h3-5,8H,1-2,6-7,9H2,(H,14,15);1H
InChIKey	BORITTZEFSYNFT-UHFFFAOYSA-N
Smiles	C1CCN(C1)CC2=CC(=CC=C2)C(=O)O.Cl
Isomeric SMILES	C1CCN(C1)CC2=CC(=CC=C2)C(=O)O.Cl
PubChem CID	18525874
Molecular Weight	241.71

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	241.710 g/mol
XLogP3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	241.087 Da
Monoisotopic Mass	241.087 Da
Topological Polar Surface Area	40.500 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	224.000
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	2

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