(2Z)-but-2-enedioic acid; 2-[(2,2,3,3,5,5,6,6-2H8)piperazin-1-yl]quinoline

• ChemBase ID: 177308
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c1ccc2c(c1)ccc(n2)N1CCNCC1.C(=C\C(=O)O)\C(=O)O
• Canonical SMILES: N1CCN(CC1)c1ccc2c(n1)cccc2.OC(=O)/C=C\C(=O)O
• InChI: InChI=1S/C13H15N3.C4H4O4/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16;5-3(6)1-2-4(7)8/h1-6,14H,7-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: QYJJDHZHSCTBII-BTJKTKAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-but-2-enedioic acid; 2-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]quinoline
• IUPAC Traditional name: 2-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]quinoline; maleic acid
• Synonyms: 2-(1-Piperazinyl-d8)quinoline (2Z)-2-Butenedioate; 2-(1-Piperazinyl-d8)quinoline Maleate; 1-(2-Quinolyl)piperazine-d8 Maleate; MA 1291-d8; Quipazine-d8 Maleate

Database IDs

• PubChem SID: 164233218
• PubChem CID: 71751943

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6823596
• LogD (pH = 7.4): 0.89164394
• Log P: 2.2974734
• Molar Refractivity: 65.4768 cm^3
• Polarizability: 26.312416 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - Q797502

Labelled Quipazine maleate (Q797500). Quipazine maleate is a non-selective serotonin receptor agonist. Quipazine increases renin release by a peripheral hemodynamic mechanism.

REFERENCES

• Elliott, P.J., et al.: Neuropharmacol., 29, 949 (1990)
• Hashimoto, K., et al.: Eur. J. Pharmacol., 180, 273 (1990)