Teslexivir , CAS No.1075798-37-6

CAS: 1075798-37-6 Cat. No.: T1228156 PubChem CID: 76072858

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Namen und Kennungen

• Kanonisches Lächeln: CC1=C(C(=CC=C1)N2CCCCC2)N(C3=CC=C(C=C3)CC4=CC=CC=C4)NC(=O)CC5=CC(=C(C=C5Br)C(=O)O)OC
• IUPAC Name: 4-[2-[2-(4-benzylphenyl)-2-(2-methyl-6-piperidin-1-ylphenyl)hydrazinyl]-2-oxoethyl]-5-bromo-2-methoxybenzoic acid
• InChIKey: IYWCUQWSZXLRNG-UHFFFAOYSA-N
• INCHI: 1S/C35H36BrN3O4/c1-24-10-9-13-31(38-18-7-4-8-19-38)34(24)39(28-16-14-26(15-17-28)20-25-11-5-3-6-12-25)37-33(40)22-27-21-32(43-2)29(35(41)42)23-30(27)36/h3,5-6,9-17,21,23H,4,7-8,18-20,22H2,1-2H3,(H,37,40)(H,41,42)
• Isomere SMILES: CC1=C(C(=CC=C1)N2CCCCC2)N(C3=CC=C(C=C3)CC4=CC=CC=C4)NC(=O)CC5=CC(=C(C=C5Br)C(=O)O)OC
• Alternative CAS-Nummer: 1075798-37-6
• PubChem CID: 76072858

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylpiperidines O-methoxybenzoic acids and derivatives Phenylacetamides 3-halobenzoic acids Halobenzoic acids Benzoic acids Diaminotoluenes Phenylhydrazines Benzoyl derivatives Anisoles Aniline and substituted anilines Dialkylarylamines Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Bromobenzenes Aryl bromides Carboxylic acid hydrazides Amino acids Carboxylic acids Azacyclic compounds Organobromides Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Phenylpiperidine - O-methoxybenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Phenylacetamide - Benzoic acid or derivatives - Benzoic acid - Diaminotoluene - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Phenylhydrazine - Tertiary aliphatic/aromatic amine - Methoxybenzene - Aminotoluene - Aniline or substituted anilines - Dialkylarylamine - Alkyl aryl ether - Toluene - Halobenzene - Bromobenzene - Piperidine - Aryl halide - Aryl bromide - Amino acid - Amino acid or derivatives - Tertiary amine - Carboxylic acid hydrazide - Organoheterocyclic compound - Azacycle - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Organohalogen compound - Hydrocarbon derivative - Organobromide - Organonitrogen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 642.600 g/mol
• XLogP3: 8.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 641.189 Da
• Monoisotopic Mass: 641.189 Da
• Topological Polar Surface Area: 82.100 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 886.000
• 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

Häufig gestellte Fragen

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 1075798-37-6. InChIKey IYWCUQWSZXLRNG-UHFFFAOYSA-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.