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

• ChemBase ID: 155735
• Molecular Formular: C21H21F3N4O4
• Molecular Mass: 450.4110496
• Monoisotopic Mass: 450.15148983
• SMILES: CN1CCN(CC1)c1c2cccn2c2ccc(cc2n1)C(F)(F)F.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: CN1CCN(CC1)c1nc2cc(ccc2n2c1ccc2)C(F)(F)F.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C17H17F3N4.C4H4O4/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;5-3(6)1-2-4(7)8/h2-6,11H,7-10H2,1H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: ZBPAHEUAJMCLRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]piperazine; but-2-enedioic acid
• IUPAC Traditional name: 1-methyl-4-[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]piperazine; butenedioic acid
• Synonyms: 7-Trifluoromethyl-4-(4-methyl-1-piperazinyl)pyrrolo-[1,2-a]quinoxaline maleate salt; CGS-12066 maleate salt

Database IDs

• CAS Number: 1350965-83-1
• MDL Number: MFCD01529924
• PubChem SID: 162249873; 24277765
• PubChem CID: 54592165

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: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.1 M HCl: soluble4 mg/mL; ethanol: soluble1.8 mg/mL; H2O: soluble1.4 mg/mL
• Apperance: white solid

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 ... HTR1B(3351)

Product Information

• Empirical Formula (Hill Notation): C17H17F3N4 · C4H4O4

DETAILS

Sigma Aldrich - C106

Biochem/physiol Actions
5-HT1B serotonin receptor agonist.