4-Hydroxy-alprazolam - Moligand™, ≥98% , CAS No.30896-57-2

CAS: 30896-57-2 Cat. No.: H275772 분자식: C₁₇H₁₃ClN₄O 분자량: 324.76

GRADE & PURITY Moligand™, ≥98%

Synonyms

UNII-U0COM4319X | RS-4-Hydroxyalprazolam | 4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepin-4-ol, 8-chloro-1-methyl-6-phenyl- | 4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepin-4-ol, 8-chloro-1-methyl-6-phenyl- | 4-hydroxy Alprazolam | 4-Hydroxyalprazolam; RS-4-Hyd

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

4-Hydroxy alprazolam is a metabolite of Alprazolam. Alprazolam is metabolized primarily by hepatic microsomal oxidation, yielding 4-Hydroxy alprazolam.

Specifications

동의어

UNII-U0COM4319X | RS-4-Hydroxyalprazolam | 4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepin-4-ol, 8-chloro-1-methyl-6-phenyl- | 4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepin-4-ol, 8-chloro-1-methyl-6-phenyl- | 4-hydroxy Alprazolam | 4-Hydroxyalprazolam; RS-4-Hyd

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

Metabolite of anxiolytic benzodiazepine alprazolam

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

참고

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Toxic, refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

순수함

≥98%

이름과 식별자

Pubchem Sid

528761010

정식 스마일

CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2O)C4=CC=CC=C4

IUPAC Name

8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-ol

InChIKey

CEYGCFLPQFNPST-UHFFFAOYSA-N

INCHI

1S/C17H13ClN4O/c1-10-20-21-16-17(23)19-15(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)22(10)16/h2-9,17,23H,1H3

이성체 SMILES

CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2O)C4=CC=CC=C4

분자량

324.76

Reaxy-Rn

1226636

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1226636&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: 1,2,4-triazolo[4,3-a][1,4]benzodiazepines
• Alternative Parents: Benzene and substituted derivatives Aryl chlorides Triazoles Heteroaromatic compounds Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Alkanolamines Organopnictogen compounds Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2,4-triazolo[4,3-a][1,4]benzodiazepine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - 1,2,4-triazole - Ketimine - Alkanolamine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organochloride - Organohalogen compound - Imine - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 1,2,4-triazolo[4,3-a][1,4]benzodiazepines. These are aromatic compounds containing a 1,4-benzodiazepine fused to and sharing a nitrogen atom with a 1,2,4-triazole ring.
• 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in DMSO to 25 mM
• 분자량: 324.800 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 324.078 Da
• Monoisotopic Mass: 324.078 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 468.000
• 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