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

• ChemBase ID: 37817
• Molecular Formular: C17H22Cl2N2O2
• Molecular Mass: 357.27478
• Monoisotopic Mass: 356.10583331
• SMILES: [nH]1c(c(c(c1C(=O)OCC)C)CNCc1c(cccc1)Cl)C.Cl
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)CNCc1ccccc1Cl)C.Cl
• InChI: InChI=1S/C17H21ClN2O2.ClH/c1-4-22-17(21)16-11(2)14(12(3)20-16)10-19-9-13-7-5-6-8-15(13)18;/h5-8,19-20H,4,9-10H2,1-3H3;1H
• InChIKey: VYZYXDVMBIUZOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028326
• PubChem SID: 161001124
• PubChem CID: 46737020

CALCULATED PROPERTIES

• Acid pKa: 13.636474
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3050569
• LogD (pH = 7.4): 3.029144
• Log P: 3.9332652
• Molar Refractivity: 90.3245 cm^3
• Polarizability: 34.49564 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false