SCH 23390 HCl - ≥98% , CAS No.125941-87-9

CAS: 125941-87-9 Cat. No.: S770288 Molecular Weight: 324.24

GRADE & PURITY ≥98%

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Cl.Cl
• IUPAC Name: (5R)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol;hydrochloride
• InChIKey: OYCAEWMSOPMASE-XFULWGLBSA-N
• INCHI: 1S/C17H18ClNO.ClH/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12;/h2-6,9-10,15,20H,7-8,11H2,1H3;1H/t15-;/m1./s1
• Isomeric SMILES: CN1CCC2=CC(=C(C=C2[C@H](C1)C3=CC=CC=C3)O)Cl.Cl
• WGK Germany: 3
• Alternate CAS: 87075-17-0;87075-17-0(free)
• Molecular Weight: 324.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzazepines
• Alternative Parents: Halophenols Azepines Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Aryl chlorides Trialkylamines Azacyclic compounds Organooxygen compounds Organochlorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazepine - 2-halophenol - Azepine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Aryl halide - Benzenoid - Aryl chloride - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic oxygen compound - Organochloride - Organohalogen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrochloride - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered 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: 324.200 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 323.084 Da
• Monoisotopic Mass: 323.084 Da
• Topological Polar Surface Area: 23.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 318.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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