2,3,4,5-Tetrahydro-1,4-benzoxazepin-7-ylmethanol hydrochloride - ≥97% , CAS No.1332531-44-8

CAS: 1332531-44-8 Cat. No.: T954051 PubChem CID: 56773561

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1COC2=C(CN1)C=C(C=C2)CO.Cl
• IUPAC Name: 2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethanol;hydrochloride
• InChIKey: SGPPUPHZQOXDLW-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO2.ClH/c12-7-8-1-2-10-9(5-8)6-11-3-4-13-10;/h1-2,5,11-12H,3-4,6-7H2;1H
• Isomeric SMILES: C1COC2=C(CN1)C=C(C=C2)CO.Cl
• PubChem CID: 56773561

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazepines
• Alternative Parents: Aralkylamines Alkyl aryl ethers Benzenoids Oxacyclic compounds Dialkylamines Azacyclic compounds Primary alcohols Hydrochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazepine - Alkyl aryl ether - Aralkylamine - Benzenoid - Secondary aliphatic amine - Ether - Secondary amine - Oxacycle - Azacycle - Amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Alcohol - Aromatic alcohol - Hydrocarbon derivative - Hydrochloride - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazepines. These are organic compounds containing a benzene fused to an oxazepine ring (a seven-membered ring with four carbon atoms, one oxygen atom, and a nitrogen 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: 215.670 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 215.071 Da
• Monoisotopic Mass: 215.071 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 163.000
• 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: 2

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