Lomerizine - ≥95% , CAS No.101477-55-8

CAS: 101477-55-8 Cat. No.: L1074164 EC Number: 113-385-6 PubChem CID: 3949

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Action Type

ANTAGONIST

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C(=C(C=C1)CN2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)OC)OC
• IUPAC Name: 1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• InChIKey: JQSAYKKFZOSZGJ-UHFFFAOYSA-N
• INCHI: 1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3
• Isomeric SMILES: COC1=C(C(=C(C=C1)CN2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)OC)OC
• Alternate CAS: 101477-55-8
• PubChem CID: 3949
• MeSH Entry Terms: 1-(bis(4-fluorophenyl)methyl)-4-(2,3,4-trimethoxybenzyl)piperazine dihydrochloride;KB 2796;KB-2796;lomerizine;lomerizine dihydrochloride

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: Phenylmethylamines Phenoxy compounds Methoxybenzenes Benzylamines Anisoles N-alkylpiperazines Fluorobenzenes Aralkylamines Alkyl aryl ethers Aryl fluorides Trialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Phenoxy compound - Anisole - Benzylamine - Methoxybenzene - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aralkylamine - N-alkylpiperazine - Aryl fluoride - Aryl halide - Piperazine - 1,4-diazinane - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Organooxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - 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: 468.500 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 468.222 Da
• Monoisotopic Mass: 468.222 Da
• Topological Polar Surface Area: 34.200 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 568.000
• 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