2-(piperazin-1-yl)quinoline; bis(but-2-enedioic acid)

• ChemBase ID: 105176
• Molecular Formular: C21H23N3O8
• Molecular Mass: 445.42262
• Monoisotopic Mass: 445.14851471
• SMILES: OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O.C1CN(CCN1)c1ccc2ccccc2n1
• Canonical SMILES: N1CCN(CC1)c1ccc2c(n1)cccc2.OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C13H15N3.2C4H4O4/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16;2*5-3(6)1-2-4(7)8/h1-6,14H,7-10H2;2*1-2H,(H,5,6)(H,7,8)
• InChIKey: VAOSOCRJSSWBEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)quinoline; bis(but-2-enedioic acid)
• IUPAC Traditional name: bis(butenedioic acid); quipazine
• Synonyms: QUIPAZINE DIMALEATE SALT

Database IDs

• CAS Number: 4774-24-7
• PubChem SID: 162092261
• PubChem CID: 57417013

CALCULATED PROPERTIES

• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• 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: 26.31171 Å^3

PROPERTIES

Safety Information

• Storage Condition: 0°C, Protect from light
• RTECS: VC2513500

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02158987

Dimaleate Salt
Purity: 98%
5-HT₃ agonist.

REFERENCES

• Glennon, R.A., et al., J. Med. Chem. , 29 : 2375, (1986).