2-Hydroxy Trimipramine - ≥95% , CAS No.2064-15-5

CAS: 2064-15-5 Cat. No.: H1040934 Molecular Weight: 310.43 PubChem CID: 160610

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(CN1C2=C(CCC3=CC=CC=C31)C=C(C=C2)O)CN(C)C
• IUPAC Name: 11-[3-(dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol
• InChIKey: FQJSSUOYVSEYPF-UHFFFAOYSA-N
• INCHI: 1S/C20H26N2O/c1-15(13-21(2)3)14-22-19-7-5-4-6-16(19)8-9-17-12-18(23)10-11-20(17)22/h4-7,10-12,15,23H,8-9,13-14H2,1-3H3
• Isomeric SMILES: CC(CN1C2=C(CCC3=CC=CC=C31)C=C(C=C2)O)CN(C)C
• PubChem CID: 160610
• Molecular Weight: 310.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzazepines
      • Subclass Dibenzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzazepines
• Subclass: Dibenzazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzazepines
• Alternative Parents: Alkyldiarylamines Azepines 1-hydroxy-2-unsubstituted benzenoids Trialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzazepine - Alkyldiarylamine - Tertiary aliphatic/aromatic amine - Azepine - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Azacycle - Amine - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzazepines. These are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.
• 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: 310.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 310.205 Da
• Monoisotopic Mass: 310.205 Da
• Topological Polar Surface Area: 26.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 373.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1