L-742001 Hydrochloride - ≥99% , CAS No.174605-64-2

CAS: 174605-64-2 Cat. No.: L995358 Molecular Weight: 450.36 EC Number: 809-125-2 PubChem CID: 71779114

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1(CC2=CC=C(C=C2)Cl)C(=O)C=C(C(=O)O)O)CC3=CC=CC=C3.Cl
• IUPAC Name: (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid;hydrochloride
• InChIKey: LMLNSXCRZNNZBT-VSOKSMTPSA-N
• INCHI: 1S/C23H24ClNO4.ClH/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18;/h1-9,14,26H,10-13,15-16H2,(H,28,29);1H/b20-14-
• Isomeric SMILES: C1CN(CCC1(CC2=CC=C(C=C2)Cl)C(=O)/C=C(/C(=O)O)\O)CC3=CC=CC=C3.Cl
• PubChem CID: 71779114
• Molecular Weight: 450.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-benzylpiperidines
• Alternative Parents: N-benzylpiperidines Medium-chain keto acids and derivatives Benzylamines Phenylmethylamines Aralkylamines Chlorobenzenes Halogenated fatty acids Heterocyclic fatty acids Hydroxy fatty acids Aryl chlorides Gamma-amino ketones Unsaturated fatty acids Acryloyl compounds Enones Vinylogous acids Amino acids Trialkylamines Azacyclic compounds Enols Carboxylic acids Monocarboxylic acids and derivatives Hydrochlorides Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - 4-benzylpiperidine - Medium-chain keto acid - Benzylamine - Phenylmethylamine - Chlorobenzene - Halobenzene - Halogenated fatty acid - Heterocyclic fatty acid - Hydroxy fatty acid - Aralkylamine - Benzenoid - Unsaturated fatty acid - Gamma-aminoketone - Aryl chloride - Fatty acyl - Aryl halide - Monocyclic benzene moiety - Enone - Acryloyl-group - Vinylogous acid - Alpha,beta-unsaturated ketone - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Amino acid - Ketone - Carboxylic acid - Azacycle - Enol - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Amine - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 4-position of a piperidine.
• External Descriptors: Not available

Data sources

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

Chemical and Physical Properties

• Molecular Weight: 450.400 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 449.116 Da
• Monoisotopic Mass: 449.116 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 598.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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