2-phenylpyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 16916
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: C1(c2ccccc2)(CCCN1)C(=O)O.Cl
• Canonical SMILES: OC(=O)C1(CCCN1)c1ccccc1.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c13-10(14)11(7-4-8-12-11)9-5-2-1-3-6-9;/h1-3,5-6,12H,4,7-8H2,(H,13,14);1H
• InChIKey: OIZCYHJDEULXGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-phenylpyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: 2-Phenyl-pyrrolidine-2-carboxylic acid hydrochloride

Database IDs

• CAS Number: 25860-44-0
• MDL Number: MFCD19442198
• PubChem SID: 160980223
• PubChem CID: 54758974

CALCULATED PROPERTIES

• Acid pKa: 1.8091986
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.76823634
• LogD (pH = 7.4): -0.7683433
• Log P: -0.76819104
• Molar Refractivity: 52.6416 cm^3
• Polarizability: 20.837173 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false