Bamirastine - ≥95% , CAS No.215529-47-8

CAS: 215529-47-8 Cat. No.: B1033546 PubChem CID: 9806921

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C1=CN2C(=N1)C=CC(=N2)NCCCN3CCC(CC3)OC(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O
• IUPAC Name: 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoic acid
• InChIKey: WTBRUSNNZKWTMI-UHFFFAOYSA-N
• INCHI: 1S/C31H37N5O3/c1-31(2,30(37)38)26-22-36-28(33-26)15-14-27(34-36)32-18-9-19-35-20-16-25(17-21-35)39-29(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-15,22,25,29H,9,16-21H2,1-2H3,(H,32,34)(H,37,38)
• Isomeric SMILES: CC(C)(C1=CN2C(=N1)C=CC(=N2)NCCCN3CCC(CC3)OC(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O
• Alternate CAS: 215529-47-8
• PubChem CID: 9806921
• MeSH Entry Terms: 2-(6-((3-(4-(diphenylmethoxy)piperidino)propyl)amino)imidazo(1,2-b)pyridazin-2-yl)-2-methylpropionic acid;TAK 427;TAK-427;TAK427

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Benzylethers Aminopyridazines Piperidines N-substituted imidazoles Imidolactams Heteroaromatic compounds Trialkylamines Amino acids Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylmethane - Benzylether - Aminopyridazine - Imidolactam - Pyridazine - Piperidine - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Amino acid or derivatives - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Azacycle - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Amine - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 527.700 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 527.29 Da
• Monoisotopic Mass: 527.29 Da
• Topological Polar Surface Area: 92.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 743.000
• 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