Hydroxy Ebastine - ≥95% , CAS No.210686-41-2

CAS: 210686-41-2 Cat. No.: H1339965 Formula: C₃₂H₃₉NO₃ Molecular Weight: 485.66 PubChem CID: 11992145

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

Canonical Smiles

CC(C)(CO)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4

IUPAC Name

4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]butan-1-one

InChIKey

UDZUMQUGNZBRMN-UHFFFAOYSA-N

INCHI

1S/C32H39NO3/c1-32(2,24-34)28-17-15-25(16-18-28)30(35)14-9-21-33-22-19-29(20-23-33)36-31(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,29,31,34H,9,14,19-24H2,1-2H3

Isomeric SMILES

CC(C)(CO)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4

PubChem CID

11992145

Molecular Weight

485.66

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: Alkyl-phenylketones Phenylbutylamines Butyrophenones Phenylpropanes Benzylethers Benzoyl derivatives Aryl alkyl ketones Piperidines Gamma-amino ketones Trialkylamines Dialkyl ethers Azacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Alkyl-phenylketone - Butyrophenone - Phenylbutylamine - Benzylether - Phenylpropane - Phenylketone - Aryl alkyl ketone - Aryl ketone - Benzoyl - Piperidine - Gamma-aminoketone - Tertiary aliphatic amine - Tertiary amine - Ketone - Organoheterocyclic compound - Azacycle - Dialkyl ether - Ether - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Alcohol - Amine - Primary alcohol - Aromatic heteromonocyclic 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: 485.700 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 11
• Exact Mass: 485.293 Da
• Monoisotopic Mass: 485.293 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 618.000
• 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