8-Chloro-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine - ≥95% , CAS No.107479-55-0

CAS: 107479-55-0 Cat. No.: C343783 Molecular Weight: 182.65 EC Number: 676-147-5

GRADE & PURITY ≥95%

Synonyms

2-(Aminomethyl)-4-methyl-5(4H)-oxazolone | AKOS006287257 | AS-37262 | Q-102429 | 8-chloro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine | DTXSID90444313 | FT-0692980 | 8-Chloro-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine | MFCD07369929 | SCHEMBL6618092

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-(Aminomethyl)-4-methyl-5(4H)-oxazolone | AKOS006287257 | AS-37262 | Q-102429 | 8-chloro-2, 3, 4, 5-tetrahydro-1H-1, 4-benzodiazepine | DTXSID90444313 | FT-0692980 | 8-Chloro-2, 3, 4, 5-tetrahydro-1H-benzo[e][1, 4]diazepine | MFCD07369929 | SCHEMBL6618092

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CNC2=C(CN1)C=CC(=C2)Cl
• IUPAC Name: 8-chloro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
• InChIKey: PDJZJYRZZSOTMF-UHFFFAOYSA-N
• INCHI: 1S/C9H11ClN2/c10-8-2-1-7-6-11-3-4-12-9(7)5-8/h1-2,5,11-12H,3-4,6H2
• Isomeric SMILES: C1CNC2=C(CN1)C=CC(=C2)Cl
• Molecular Weight: 182.65
• Reaxy-Rn: 8481603
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8481603&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: Secondary alkylarylamines Aralkylamines Benzenoids Aryl chlorides Dialkylamines Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-benzodiazepine - Secondary aliphatic/aromatic amine - Aralkylamine - Benzenoid - Aryl halide - Aryl chloride - Secondary amine - Secondary aliphatic amine - Azacycle - Organic nitrogen compound - Amine - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - 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

• Flash Point(°C): 141.2°C
• Boil Point(°C): 309.9°C at 760mmHg
• Molecular Weight: 182.650 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 182.061 Da
• Monoisotopic Mass: 182.061 Da
• Topological Polar Surface Area: 24.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 151.000
• 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