3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide hydrochloride

• ChemBase ID: 105672
• Molecular Formular: C16H24BrClN2O3
• Molecular Mass: 407.73036
• Monoisotopic Mass: 406.06588232
• SMILES: Cl.CCN1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1c(OC)ccc(c1OC)Br.Cl
• InChI: InChI=1S/C16H23BrN2O3.ClH/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3;/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20);1H
• InChIKey: WCPXLMIPGMFZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide hydrochloride
• IUPAC Traditional name: @remoxipride hydrochloride
• Synonyms: REMOXIPRIDE HYDROCHLORIDE

Database IDs

• CAS Number: 73220-03-8
• PubChem SID: 162092876
• PubChem CID: 15565708

CALCULATED PROPERTIES

• Acid pKa: 13.061707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46103978
• LogD (pH = 7.4): 1.3025001
• Log P: 2.3419893
• Molar Refractivity: 90.5612 cm^3
• Polarizability: 34.70597 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: CV2369000

DETAILS

MP Biomedicals - 02193711

Hydrochloride
A dopamine D₂ receptor antagonist.