2-phenyl-2-(pyrrolidin-1-yl)propanoic acid hydrochloride

• ChemBase ID: 269116
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: C(N1CCCC1)(C(=O)O)(c1ccccc1)C.Cl
• Canonical SMILES: OC(=O)C(c1ccccc1)(N1CCCC1)C.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c1-13(12(15)16,14-9-5-6-10-14)11-7-3-2-4-8-11;/h2-4,7-8H,5-6,9-10H2,1H3,(H,15,16);1H
• InChIKey: ARLJLQICLPSUMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-(pyrrolidin-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-phenyl-2-(pyrrolidin-1-yl)propanoic acid hydrochloride
• Synonyms: 2-phenyl-2-(pyrrolidin-1-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD16817495
• PubChem SID: 164325026
• PubChem CID: 50988117

CALCULATED PROPERTIES

• Acid pKa: 1.6681312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2875821
• LogD (pH = 7.4): -0.28786266
• Log P: -0.28755498
• Molar Refractivity: 62.6849 cm^3
• Polarizability: 24.520018 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 3.433

Product Information

• Purity: 95%