1-methyl-4-[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]piperazine; bis(but-2-enedioic acid)

• ChemBase ID: 105128
• Molecular Formular: C25H25F3N4O8
• Molecular Mass: 566.4832096
• Monoisotopic Mass: 566.16244844
• SMILES: CN1CCN(CC1)c1nc2c(ccc(c2)C(F)(F)F)n2cccc12.OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O
• Canonical SMILES: CN1CCN(CC1)c1nc2cc(ccc2n2c1ccc2)C(F)(F)F.OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C17H17F3N4.2C4H4O4/c1-22-7-9-23(10-8-22)16-15-3-2-6-24(15)14-5-4-12(17(18,19)20)11-13(14)21-16;2*5-3(6)1-2-4(7)8/h2-6,11H,7-10H2,1H3;2*1-2H,(H,5,6)(H,7,8)
• InChIKey: HTEVMLYDEWVIQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]piperazine; bis(but-2-enedioic acid)
• IUPAC Traditional name: 1-methyl-4-[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]piperazine; bis(butenedioic acid)
• Synonyms: CGS 12066B DIMALEATE

Database IDs

• CAS Number: 109028-10-6
• PubChem SID: 162092313
• PubChem CID: 71299720

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1299144
• LogD (pH = 7.4): 2.8070076
• Log P: 3.2242851
• Molar Refractivity: 88.7054 cm^3
• Polarizability: 33.522575 Å^3
• Polar Surface Area: 23.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02158886

Purity: 99%
Specific 5-HT₁B agonist.

REFERENCES

• Neale, R.F., et al., Eur. J. Pharmacol. , 136 : 1 (1987).