Ucb-35440 , CAS No.299460-62-1

CAS: 299460-62-1 Cat. No.: U1237051 Fórmula: C₃₁H₃₄ClN₅O₄ Peso molecular: 576.1

Storage

Room temperature

Shipped In

Normal

Especificaciones

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Tipo de acción

ANTAGONIST

Nombres e identificadores

Sonrisas canónicas

C1CN(CCN1CCOC2=C(C=C(C=C2)C#CCCN(C(=O)N)O)C(=O)N)[C@H](C3=CC=CC=C3)C4=CC=C(C=C4)Cl

IUPAC Name

5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzamide

InChIKey

KHVLZYHEWIBDOU-GDLZYMKVSA-N

INCHI

1S/C31H34ClN5O4/c32-26-12-10-25(11-13-26)29(24-7-2-1-3-8-24)36-18-16-35(17-19-36)20-21-41-28-14-9-23(22-27(28)30(33)38)6-4-5-15-37(40)31(34)39/h1-3,7-14,22,29,40H,5,15-21H2,(H2,33,38)(H2,34,39)/t29-/m1/s1

Peso molecular

576.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Benzamides Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers N-alkylpiperazines Aralkylamines Chlorobenzenes Aryl chlorides Trialkylamines Primary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Aralkylamine - N-alkylpiperazine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - 1,4-diazinane - Piperazine - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Primary carboxylic acid amide - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Ether - Organic oxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Propiedades químicas y físicas

• Peso molecular: 576.100 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 575.23 Da
• Monoisotopic Mass: 575.23 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 903.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 299460-62-1, the molecular formula is C31H34ClN5O4, and the molecular weight is 576.1 g/mol. InChIKey KHVLZYHEWIBDOU-GDLZYMKVSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.