6-amino-1-(3-carboxypropyl)-3-(4-methoxyphenyl)pyridazin-1-ium bromide

• ChemBase ID: 155527
• Molecular Formular: C15H18BrN3O3
• Molecular Mass: 368.22572
• Monoisotopic Mass: 367.05315345
• SMILES: COc1ccc(cc1)c1ccc([n+](n1)CCCC(=O)O)N.[Br-]
• Canonical SMILES: COc1ccc(cc1)c1ccc([n+](n1)CCCC(=O)O)N.[Br-]
• InChI: 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
• InChIKey: GFZHNFOGCMEYTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-(3-carboxypropyl)-3-(4-methoxyphenyl)pyridazin-1-ium bromide
• IUPAC Traditional name: 6-amino-1-(3-carboxypropyl)-3-(4-methoxyphenyl)pyridazin-1-ium bromide
• Synonyms: 2-(3-Carboxypropyl)-3-amino-6-(4 methoxyphenyl)pyridazinium bromide; Gabazine; SR-95531

Database IDs

• CAS Number: 104104-50-9
• MDL Number: MFCD00055135
• PubChem SID: 162249665; 24278819
• PubChem CID: 6419304

CALCULATED PROPERTIES

• Acid pKa: 3.7904418
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6660459
• LogD (pH = 7.4): -1.6717216
• Log P: -1.4423283
• Molar Refractivity: 90.0245 cm^3
• Polarizability: 31.276598 Å^3
• Polar Surface Area: 89.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >10 mg/mL
• Apperance: white powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... GABRA1(2554), GABRA2(2555), GABRA3(2556), GABRA4(2557), GABRA5(2558), GABRA6(2559), GABRB1(2560), GABRB2(2561), GABRB3(2562)rat ... Gabra2(29706)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C15H18BrN3O3

DETAILS

Sigma Aldrich - S106

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