ethyl 4-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate hydrochloride

• ChemBase ID: 37842
• Molecular Formular: C18H23ClN2O4
• Molecular Mass: 366.83922
• Monoisotopic Mass: 366.13463491
• SMILES: [nH]1c(c(c(c1C(=O)OCC)C)CNCc1cc2c(cc1)OCO2)C.Cl
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)CNCc1ccc2c(c1)OCO2)C.Cl
• InChI: InChI=1S/C18H22N2O4.ClH/c1-4-22-18(21)17-11(2)14(12(3)20-17)9-19-8-13-5-6-15-16(7-13)24-10-23-15;/h5-7,19-20H,4,8-10H2,1-3H3;1H
• InChIKey: SLBCYVNRTSMUFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 4-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate hydrochloride
• Synonyms: Ethyl 4-{[(1,3-benzodioxol-5-ylmethyl)amino]methyl }-3,5-dimethyl-1H-pyrrole-2-carboxylate HCl

Database IDs

• MDL Number: MFCD12028357
• PubChem SID: 161001149
• PubChem CID: 46737038

CALCULATED PROPERTIES

• Acid pKa: 13.6364765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.044324327
• LogD (pH = 7.4): 1.6567632
• Log P: 2.952454
• Molar Refractivity: 91.2866 cm^3
• Polarizability: 35.10161 Å^3
• Polar Surface Area: 72.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false