(2S)-1-benzylpyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 161930
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C1CC[C@H](N1Cc1ccccc1)C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@@H]1CCCN1Cc1ccccc1.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/t11-;/m0./s1
• InChIKey: ZNWHWMURQWRKED-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-benzylpyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (2S)-1-benzylpyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: 1-(Phenylmethyl)-L-proline Hydrochloride; (2S)-1-Benzylpyrrolidin-2-ylcarboxylic Acid Hydrochloride; (S)-Benzylproline Hydrochloride; N-Benzyl-(S)-proline Hydrochloride

Database IDs

• CAS Number: 92086-93-6
• PubChem SID: 162256065
• PubChem CID: 57367734

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

• Solubility: Acetone; Methanol
• Apperance: Tan Solid
• Melting Point: 201-203°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B288645

A reagent for the synthesis of optically pure α-amino-acids.