7-Chloro-1,3-Dihydro-5-(4-Hydroxyphenyl)-2H-1,4-Benzodiazepin-2-One - ≥95% , CAS No.17270-12-1

CAS: 17270-12-1 Cat. No.: H331308 Molecular Weight: 286.71

GRADE & PURITY ≥95%

Synonyms

DTXSID60938193 | 7-Chloro-5-(4-hydroxyphenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one # | 2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-5-(4-hydroxyphenyl)- | 2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-5-(p-hydroxyphenyl)- | 4-(7-Chloro-2-hydroxy-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

DTXSID60938193 | 7-Chloro-5-(4-hydroxyphenyl)-1, 3-dihydro-2H-1, 4-benzodiazepin-2-one # | 2H-1, 4-Benzodiazepin-2-one, 7-chloro-1, 3-dihydro-5-(4-hydroxyphenyl)- | 2H-1, 4-Benzodiazepin-2-one, 7-chloro-1, 3-dihydro-5-(p-hydroxyphenyl)- | 4-(7-Chloro-2-hydroxy-

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504755857
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755857
• Canonical Smiles: C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=C(C=C3)O
• IUPAC Name: 7-chloro-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
• InChIKey: WVHIBVZUJQMFON-UHFFFAOYSA-N
• INCHI: 1S/C15H11ClN2O2/c16-10-3-6-13-12(7-10)15(17-8-14(20)18-13)9-1-4-11(19)5-2-9/h1-7,19H,8H2,(H,18,20)
• Isomeric SMILES: C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=C(C=C3)O
• Molecular Weight: 286.71
• Reaxy-Rn: 754991
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=754991&ln=

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 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Aryl chlorides Secondary carboxylic acid amides Lactams Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-benzodiazepine - Alpha-amino acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Ketimine - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organohalogen compound - Organic oxygen compound - Imine - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organochloride - Organonitrogen compound - Organooxygen compound - Organopnictogen 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: 286.710 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 286.051 Da
• Monoisotopic Mass: 286.051 Da
• Topological Polar Surface Area: 61.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 405.000
• 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: 1