3-chloro-5-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-hydroxy-2-methoxybenzamide hydrochloride

• ChemBase ID: 103960
• Molecular Formular: C17H26Cl2N2O3
• Molecular Mass: 377.30594
• Monoisotopic Mass: 376.13204806
• SMILES: Cl.CCN1CCCC1CNC(=O)c1c(OC)c(Cl)cc(CC)c1O
• Canonical SMILES: CCN1CCCC1CNC(=O)c1c(O)c(CC)cc(c1OC)Cl.Cl
• InChI: InChI=1S/C17H25ClN2O3.ClH/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2;/h9,12,21H,4-8,10H2,1-3H3,(H,19,22);1H
• InChIKey: HFJFXXDHVWLIKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-hydroxy-2-methoxybenzamide hydrochloride
• IUPAC Traditional name: eticlopride hydrochloride
• Synonyms: R(+)-3-Chloro-5-ethyl-N-[(1-ethyl-2-pyrrolidinyl)methyl]-6-hydroxy-2-methoxybenzamide HCl; R(+)-ETICLOPRIDE

Database IDs

• CAS Number: 84226-12-0
• PubChem SID: 162091468
• PubChem CID: 44134711

CALCULATED PROPERTIES

• Acid pKa: 7.8603234
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.86016554
• LogD (pH = 7.4): 2.537926
• Log P: 2.84713
• Molar Refractivity: 92.9031 cm^3
• Polarizability: 35.489624 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

DETAILS

MP Biomedicals - 02153713

Hydrochloride