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

CAS: 1216629-00-3 Cat. No.: M288744 분자식: C₅H₁₁NO₂ 분자량: 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

동의어

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

생화학 및 생리적 메커니즘

Activator of GABA aminotransferase. Anticonvulsant.

보관 조건

Room temperature

배송

Normal

작업 유형

ACTIVATOR

이름과 식별자

• 정식 스마일: 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
• 이성체 SMILES: C1C(NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CN
• 분자량: 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
    • 분류 Benzodiazepines
      • Subclass 1,4-benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Solvent:water, Max Conc. mg/mL: None, Max Conc. mM: 100
• 분자량: 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

자주 묻는 질문

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.