8-Hydroxymirtazapine - ≥95% , CAS No.102335-57-9

CAS: 102335-57-9 Cat. No.: H1035009 Molecular Weight: 281.35 PubChem CID: 11500131

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC(=C4)O
• IUPAC Name: 5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-ol
• InChIKey: DAWYIZBOUQIVNX-UHFFFAOYSA-N
• INCHI: 1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3
• Isomeric SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC(=C4)O
• PubChem CID: 11500131
• Molecular Weight: 281.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperazinoazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperazinoazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperazinoazepines
• Alternative Parents: Benzazepines Dialkylarylamines N-methylpiperazines Hydroxypyridines Azepines Aralkylamines Imidolactams Benzenoids Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazepine - Piperazino-azepine - Dialkylarylamine - Azepine - Hydroxypyridine - Aralkylamine - N-alkylpiperazine - N-methylpiperazine - 1,4-diazinane - Piperazine - Imidolactam - Benzenoid - Pyridine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as piperazinoazepines. These are compounds containing a piperazinoazepine skeleton, which consists of an azepine ring fused to a piperazine.
• 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: 281.350 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 281.153 Da
• Monoisotopic Mass: 281.153 Da
• Topological Polar Surface Area: 39.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 377.000
• 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