2-(4-methoxybenzoyl)pyrrolidine hydrochloride

• ChemBase ID: 240431
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(=O)(c1ccc(cc1)OC)C1NCCC1.Cl
• Canonical SMILES: COc1ccc(cc1)C(=O)C1CCCN1.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c1-15-10-6-4-9(5-7-10)12(14)11-3-2-8-13-11;/h4-7,11,13H,2-3,8H2,1H3;1H
• InChIKey: NOHPUGVEJXGHFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxybenzoyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 2-(4-methoxybenzoyl)pyrrolidine hydrochloride
• Synonyms: 2-(4-methoxybenzoyl)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD22392139
• PubChem SID: 164296341
• PubChem CID: 71756549

CALCULATED PROPERTIES

• Acid pKa: 18.938807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5206455
• LogD (pH = 7.4): -0.022903468
• Log P: 1.4994264
• Molar Refractivity: 58.3446 cm^3
• Polarizability: 22.899332 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.769

Product Information

• Purity: 95%