4-iodo-N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)benzamide hydrochloride

• ChemBase ID: 132561
• Molecular Formular: C25H28ClIN4O2
• Molecular Mass: 578.87289
• Monoisotopic Mass: 578.09455184
• SMILES: COc1ccccc1N1CCN(CC1)CCN(c1ccccn1)C(=O)c1ccc(cc1)I.Cl
• Canonical SMILES: COc1ccccc1N1CCN(CC1)CCN(C(=O)c1ccc(cc1)I)c1ccccn1.Cl
• InChI: InChI=1S/C25H27IN4O2.ClH/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20;/h2-13H,14-19H2,1H3;1H
• InChIKey: PBPBIDMIRMWUCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)benzamide hydrochloride
• IUPAC Traditional name: 4-iodo-N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)benzamide hydrochloride
• Synonyms: 4-Iodo-N-[2-[4-(methoxyphenyl)-1-piperazinyl]ethyl]-N-(2-pyridinyl)benzamide monohydrochloride; p-MPPI monohydrochloride

Database IDs

• CAS Number: 220643-77-6
• MDL Number: MFCD00467897
• PubChem SID: 24278106; 162226838
• PubChem CID: 11957651

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.658087
• LogD (pH = 7.4): 4.7633657
• Log P: 4.8341393
• Molar Refractivity: 137.2574 cm^3
• Polarizability: 52.124153 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble2.4 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 ... HTR1A(3350)

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - M204

Biochem/physiol Actions
Selective 5-HT1A serotonin receptor antagonist that crosses the blood-brain barrier.
Caution
Solutions are heat sensitive.
Legal Information
Manufactured and sold under license from University of Pennsylvania, U.S. Patent 5,744,121.