1-benzylpyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 123615
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: N1(C(C(=O)O)CCC1)Cc1ccccc1.Cl
• Canonical SMILES: OC(=O)C1CCCN1Cc1ccccc1.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9H2,(H,14,15);1H
• InChIKey: ZNWHWMURQWRKED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-benzylpyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: 1-benzylpyrrolidine-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD00157011
• PubChem SID: 162217968
• PubChem CID: 24213363

CALCULATED PROPERTIES

• Acid pKa: 1.7706813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.720104
• LogD (pH = 7.4): -0.7206816
• Log P: -0.7200758
• Molar Refractivity: 57.9716 cm^3
• Polarizability: 22.680548 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 0.231

Product Information

• Purity: 95%
• Salt Data: HCl