3-Methyl-GABA , CAS No.1216629-00-3

CAS: 1216629-00-3 Cat. No.: M288744 Fórmula: C₅H₁₁NO₂ Peso molecular: 522.58

Synonyms

Midazolam Imp. E (EP); 1H-1,4-Benzodiazepine-2-methanamine, 7-chloro-5-(2-fluorophenyl)-2,3-dihydro-; [(2RS)-7-Chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methanamine; Midazolam Impurity E | 7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1h-1

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Midazolam Imp. E (EP); 1H-1,4-Benzodiazepine-2-methanamine, 7-chloro-5-(2-fluorophenyl)-2,3-dihydro-; [(2RS)-7-Chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methanamine; Midazolam Impurity E | 7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1h-1

Mecanismos bioquímicos e fisiológicos

Activator of GABA aminotransferase. Anticonvulsant.

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Tipo de ação

ACTIVATOR

Nomes e identificadores

• Sorrisos canónicos: C1C(NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CN
• IUPAC Name: [7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methanamine
• InChIKey: LSQOUBKWMBDIPL-UHFFFAOYSA-N
• INCHI: 1S/C16H15ClFN3/c17-10-5-6-15-13(7-10)16(20-9-11(8-19)21-15)12-3-1-2-4-14(12)18/h1-7,11,21H,8-9,19H2
• SMILES isoméricas: C1C(NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CN
• Peso molecular: 522.58
• Reaxy-Rn: 758461
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=758461&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-benzodiazepines
• Alternative Parents: Secondary alkylarylamines Fluorobenzenes Aryl fluorides Aryl chlorides Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organofluorides Organochlorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-benzodiazepine - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Ketimine - Azacycle - Secondary amine - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Primary amine - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Primary aliphatic amine - Imine - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Solubilidade: Solvent:water, Max Conc. mg/mL: None, Max Conc. mM: 100
• Peso molecular: 303.760 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 303.094 Da
• Monoisotopic Mass: 303.094 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 390.000
• 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

Perguntas frequentes

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1216629-00-3, the molecular formula is C5H11NO2?C10H8O6S2, and the molecular weight is 522.58 g/mol. InChIKey LSQOUBKWMBDIPL-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.