SR-95531 - ≥98%(HPLC) , CAS No.104104-50-9

CAS: 104104-50-9 Cat. No.: S165603 Molecular Weight: 368.23 PubChem CID: 107895

GRADE & PURITY ≥98%(HPLC)

Synonyms

4-16-00-00232 (Beilstein Handbook Reference) | SR 95531 HYDROBROMIDE | C15H17N3O3.HBr | J-001107 | AKOS024456498 | 6-Amino-5-methyl-3-(4-methoxyphenyl)-1-pyridaziniumbutyric acid Br | BS43265 | 6-Imino-3-(4-methoxyphenyl)-1(6H)-pyridazinebutanoic acid mon

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

4-16-00-00232 (Beilstein Handbook Reference) | SR 95531 HYDROBROMIDE | C15H17N3O3.HBr | J-001107 | AKOS024456498 | 6-Amino-5-methyl-3-(4-methoxyphenyl)-1-pyridaziniumbutyric acid Br | BS43265 | 6-Imino-3-(4-methoxyphenyl)-1(6H)-pyridazinebutanoic acid mon

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

SR-95531 is a specific GABAA receptor antagonist that does not affect GABA-transaminase or glutamate-decarboxylase activities.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Note

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. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504756637
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756637
• Canonical Smiles: COC1=CC=C(C=C1)C2=NN(C(=N)C=C2)CCCC(=O)O.Br
• IUPAC Name: 4-[6-imino-3-(4-methoxyphenyl)pyridazin-1-yl]butanoic acid;hydrobromide
• InChIKey: GFZHNFOGCMEYTA-UHFFFAOYSA-N
• INCHI: 1S/C15H17N3O3.BrH/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20;/h4-9,16H,2-3,10H2,1H3,(H,19,20);1H
• Isomeric SMILES: COC1=CC=C(C=C1)C2=NN(C(=N)C=C2)CCCC(=O)O.Br
• WGK Germany: 3
• PubChem CID: 107895
• Molecular Weight: 368.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridazines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Imidolactams Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Hydrobromides Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyridazine - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Imidolactam - Heteroaromatic compound - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic oxide - Hydrobromide - Organic oxygen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group.
• 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

• Molecular Weight: 368.230 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 367.053 Da
• Monoisotopic Mass: 367.053 Da
• Topological Polar Surface Area: 86.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 451.000
• 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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