CID 45791424 - ≥97% , CAS No.1181458-57-0

CAS: 1181458-57-0 Cat. No.: C1306245 分子式: C₉H₁₀NOC•HCl 分子量: 220.09 EC番号: 840-828-7 PubChem CID: 45791424

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥97%

保管条件

Room temperature

入荷

Normal

純度

≥97%

名前と識別子

• カノニカル・スマイル: C1COC2=C(CN1)C=C(C=C2)Cl.Cl
• IUPAC Name: 7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
• InChIKey: ZUROSDIVHGLHRJ-UHFFFAOYSA-N
• INCHI: 1S/C9H10ClNO.ClH/c10-8-1-2-9-7(5-8)6-11-3-4-12-9;/h1-2,5,11H,3-4,6H2;1H
• 異性体SMILES: C1COC2=C(CN1)C=C(C=C2)Cl.Cl
• PubChem CID: 45791424
• 分子量: 220.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzoxazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzoxazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazepines
• Alternative Parents: Aralkylamines Alkyl aryl ethers Benzenoids Aryl chlorides Oxacyclic compounds Dialkylamines Azacyclic compounds Organochlorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazepine - Alkyl aryl ether - Aralkylamine - Aryl chloride - Aryl halide - Benzenoid - Oxacycle - Azacycle - Secondary amine - Secondary aliphatic amine - Ether - Organic nitrogen compound - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 220.090 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 219.022 Da
• Monoisotopic Mass: 219.022 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 153.000
• 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

XLogP3