ATX inhibitor 1 - ≥99% , CAS No.2225892-70-4

CAS: 2225892-70-4 Cat. No.: A974584 Molecular Weight: 501.3 PubChem CID: 137628644

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(CCC1C(=O)NC2=CC=C(C=C2)CP(=O)(O)O)C(=O)OCC3=CC(=CC(=C3)Cl)Cl
• IUPAC Name: [4-[[1-[(3,5-dichlorophenyl)methoxycarbonyl]piperidine-4-carbonyl]amino]phenyl]methylphosphonic acid
• InChIKey: CYOVYGWNDHLPBF-UHFFFAOYSA-N
• INCHI: 1S/C21H23Cl2N2O6P/c22-17-9-15(10-18(23)11-17)12-31-21(27)25-7-5-16(6-8-25)20(26)24-19-3-1-14(2-4-19)13-32(28,29)30/h1-4,9-11,16H,5-8,12-13H2,(H,24,26)(H2,28,29,30)
• Isomeric SMILES: C1CN(CCC1C(=O)NC2=CC=C(C=C2)CP(=O)(O)O)C(=O)OCC3=CC(=CC(=C3)Cl)Cl
• PubChem CID: 137628644
• Molecular Weight: 501.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Piperidinecarboxylic acids Piperidinecarboxamides Anilides N-arylamides Dichlorobenzenes Aryl chlorides Organic phosphonic acids Carbamate esters Secondary carboxylic acid amides Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organophosphorus compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Anilide - Piperidinecarboxylic acid - Piperidinecarboxamide - N-arylamide - 1,3-dichlorobenzene - Halobenzene - Chlorobenzene - Piperidine - Aryl halide - Aryl chloride - Carbamic acid ester - Organophosphonic acid derivative - Organophosphonic acid - Secondary carboxylic acid amide - Carbonic acid derivative - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• 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: 501.300 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 500.067 Da
• Monoisotopic Mass: 500.067 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 682.000
• 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