Flutemazepam - ≥95% , CAS No.52391-89-6

CAS: 52391-89-6 Cat. No.: F1325250 EC Number: 257-892-1 PubChem CID: 40344

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3F
• IUPAC Name: 7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-methyl-3H-1,4-benzodiazepin-2-one
• InChIKey: RMFYWNFETXNTIQ-UHFFFAOYSA-N
• INCHI: 1S/C16H12ClFN2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3
• Isomeric SMILES: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3F
• Alternate CAS: 52391-89-6
• PubChem CID: 40344
• MeSH Entry Terms: 7-chloro-1,3-dihydro-1-methyl-3-hydroxy-5-(2-fluorophenyl)-2H-1,4-benzodiazepin-2-one;SAS 646

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodiazepines
      • Subclass 1,4-benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-benzodiazepines
• Alternative Parents: Alpha amino acids and derivatives Fluorobenzenes Aryl chlorides Aryl fluorides Tertiary carboxylic acid amides Ketimines Lactams Alkanolamines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carbonyl compounds Organopnictogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-benzodiazepine - Alpha-amino acid or derivatives - Halobenzene - Fluorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Ketimine - Lactam - Carboxamide group - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Alkanolamine - Organic nitrogen compound - Imine - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
• 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: 318.730 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 318.057 Da
• Monoisotopic Mass: 318.057 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 473.000
• 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