6-amino-1-(3-carboxypropyl)-3-[({2-oxo-2H-spiro[1-benzofuran-3,9'-xanthene]-6-yl}carbamothioyl)amino]-5-phenylpyridazin-1-ium bromide

• ChemBase ID: 169072
• Molecular Formular: C35H28BrN5O5S
• Molecular Mass: 710.59632
• Monoisotopic Mass: 709.09945202
• SMILES: c1cccc2c1C1(c3c(O2)cccc3)c2c(OC1=O)cc(cc2)NC(=S)Nc1cc(c([n+](n1)CCCC(=O)O)N)c1ccccc1.[Br-]
• Canonical SMILES: OC(=O)CCC[n+]1nc(NC(=S)Nc2ccc3c(c2)OC(=O)C23c3ccccc3Oc3c2cccc3)cc(c1N)c1ccccc1.[Br-]
• InChI: InChI=1S/C35H27N5O5S.BrH/c36-32-23(21-9-2-1-3-10-21)20-30(39-40(32)18-8-15-31(41)42)38-34(46)37-22-16-17-26-29(19-22)45-33(43)35(26)24-11-4-6-13-27(24)44-28-14-7-5-12-25(28)35;/h1-7,9-14,16-17,19-20,36H,8,15,18H2,(H3,37,38,39,41,42,46);1H
• InChIKey: WSELVZAWJROADY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-(3-carboxypropyl)-3-[({2-oxo-2H-spiro[1-benzofuran-3,9'-xanthene]-6-yl}carbamothioyl)amino]-5-phenylpyridazin-1-ium bromide
• IUPAC Traditional name: 6-amino-1-(3-carboxypropyl)-3-[({2-oxospiro[1-benzofuran-3,9'-xanthene]-6-yl}carbamothioyl)amino]-5-phenylpyridazin-1-ium bromide
• Synonyms: N-(2-(3-Carboxypropyl)-3-amino-6-(4-phenyl)-pyridazinium-N’-(5’-fluoresceinyl)thiourea Bromide; 3-[4-[[[[3-Carboxy-4-(6-hydroxy-3-oxo-3H-xanthen-9-yl)phenyl]amino]thioxomethyl]amino]phenyl]-6-imino-1(6H)-pyridazinebutanoic Acid; Fluoresceinyl Gabazine, Bromide

Database IDs

• CAS Number: 1024389-03-4
• PubChem SID: 162263204
• PubChem CID: 71316800

CALCULATED PROPERTIES

• Acid pKa: 3.9389272
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.09887
• LogD (pH = 7.4): 3.025403
• Log P: 3.321234
• Molar Refractivity: 192.3552 cm^3
• Polarizability: 68.78021 Å^3
• Polar Surface Area: 139.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - F537500

A fluoroescent GABA receptor antagonist. Does not affect GABA-transaminase or glutamate-decarboxylase activitites.