N-(4-methoxyphenyl)pyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 50039
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: C(=O)(Nc1ccc(cc1)OC)C1NCCC1.Cl
• Canonical SMILES: COc1ccc(cc1)NC(=O)C1CCCN1.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c1-16-10-6-4-9(5-7-10)14-12(15)11-3-2-8-13-11;/h4-7,11,13H,2-3,8H2,1H3,(H,14,15);1H
• InChIKey: LIEKBUPUDOGZFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)pyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(4-methoxyphenyl)pyrrolidine-2-carboxamide hydrochloride
• Synonyms: N-(4-Methoxyphenyl)-2-pyrrolidinecarboxamide hydrochloride; N-(4-methoxyphenyl)pyrrolidine-2-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD11505474
• PubChem SID: 162054802
• PubChem CID: 42894582

CALCULATED PROPERTIES

• Acid pKa: 13.841287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9921403
• LogD (pH = 7.4): -0.89030945
• Log P: 1.1794893
• Molar Refractivity: 62.8048 cm^3
• Polarizability: 24.046066 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.339

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl