1H,4H,7H,8H-imidazo[4,5-d][1,3]diazepin-8-one hydrochloride - ≥97% , CAS No.71222-44-1

CAS: 71222-44-1 Cat. No.: H634417 Peso molecular: 186.6 PubChem CID: 70588638

GRADE & PURITY ≥97%

Synonyms

71222-44-1 | 4,7-dihydroimidazo[4,5-d][1,3]diazepin-8(1H)-one hydrochloride | 1H,4H,7H,8H-imidazo[4,5-d][1,3]diazepin-8-one hydrochloride | 4,7-Dihydro-imidazole[4,5-d]1,3-diazepine-8(1H)-one HCl | 4,7-dihydro-1H-imidazo[4,5-d][1,3]diazepin-8-one | hydroc

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

71222-44-1 | 4, 7-dihydroimidazo[4, 5-d][1, 3]diazepin-8(1H)-one hydrochloride | 1H, 4H, 7H, 8H-imidazo[4, 5-d][1, 3]diazepin-8-one hydrochloride | 4, 7-Dihydro-imidazole[4, 5-d]1, 3-diazepine-8(1H)-one HCl | 4, 7-dihydro-1H-imidazo[4, 5-d][1, 3]diazepin-8-one | hydroc

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1C(=O)C2=C(NC=N1)N=CN2.Cl
• IUPAC Name: 4,7-dihydro-1H-imidazo[4,5-d][1,3]diazepin-8-one;hydrochloride
• InChIKey: IOUSBGFCJXEEEL-UHFFFAOYSA-N
• INCHI: 1S/C6H6N4O.ClH/c11-4-1-7-2-9-6-5(4)8-3-10-6;/h2-3H,1H2,(H,7,9)(H,8,10);1H
• Isómeros SMILES: C1C(=O)C2=C(NC=N1)N=CN2.Cl
• PubChem CID: 70588638
• Peso molecular: 186.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Imidazodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidazodiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazodiazepines
• Alternative Parents: Aryl alkyl ketones 1,3-diazepines Quaternary ammonium salts Imidazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Carboxamidines Azacyclic compounds Organic zwitterions Organic oxides Organic chloride salts Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazo-meta-diazepine - Imidazodiazepine - Aryl alkyl ketone - Aryl ketone - Meta-diazepine - Azole - Heteroaromatic compound - Imidazole - Quaternary ammonium salt - Ketone - Amidine - Carboxylic acid amidine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic salt - Organic chloride salt - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as imidazodiazepines. These are organic compounds containing an imidazole ring fused to a diazepine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Diazepine is a 7-membered ring consisting of five carbon and two nitrogen atoms.
• 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

Propiedades químicas y físicas

• Peso molecular: 186.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 186.031 Da
• Monoisotopic Mass: 186.031 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 203.000
• 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

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