N-phenylpyrrolidine-2-carboxamide hydrochloride

• ChemBase ID: 49677
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: C(=O)(Nc1ccccc1)C1NCCC1.Cl
• Canonical SMILES: O=C(C1CCCN1)Nc1ccccc1.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c14-11(10-7-4-8-12-10)13-9-5-2-1-3-6-9;/h1-3,5-6,10,12H,4,7-8H2,(H,13,14);1H
• InChIKey: QULLGQCXQHTTTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenylpyrrolidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-phenylpyrrolidine-2-carboxamide hydrochloride
• Synonyms: N-Phenyl-2-pyrrolidinecarboxamide hydrochloride; N-phenylpyrrolidine-2-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD09863396
• PubChem SID: 162054440
• PubChem CID: 43810509

CALCULATED PROPERTIES

• Acid pKa: 13.3696785
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8319199
• LogD (pH = 7.4): -0.71712
• Log P: 1.3371605
• Molar Refractivity: 56.3416 cm^3
• Polarizability: 21.530561 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 1.264

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%