Olopatadine, (E)- - ≥98% , CAS No.113806-06-7

CAS: 113806-06-7 Cat. No.: O1063505 PubChem CID: 5284599

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(C)CCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O
• IUPAC Name: 2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
• InChIKey: JBIMVDZLSHOPLA-QGMBQPNBSA-N
• INCHI: 1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8+
• Isomeric SMILES: CN(C)CC/C=C/1\C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O
• Alternate CAS: 113806-06-7
• PubChem CID: 5284599

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxepines
      • Subclass Dibenzoxepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxepines
• Subclass: Dibenzoxepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzoxepines
• Alternative Parents: Alkyl aryl ethers Benzenoids Trialkylamines Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzoxepine - Alkyl aryl ether - Benzenoid - Amino acid or derivatives - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzoxepines. These are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring.
• External Descriptors: dibenzooxazepine

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: 337.400 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 337.168 Da
• Monoisotopic Mass: 337.168 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 488.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1