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

• ChemBase ID: 297949
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: Cl.N1CCC[C@@]1(C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)[C@]1(CCCN1)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c14-11(15)12(7-4-8-13-12)9-10-5-2-1-3-6-10;/h1-3,5-6,13H,4,7-9H2,(H,14,15);1H/t12-;/m0./s1
• InChIKey: SPHJFGQFCBZKRU-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-benzylpyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (2S)-2-benzylpyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: (S)-2-Benzylpyrrolidine-2-carboxylic acid hydrochloride; 2-Benzyl-D-proline hydrochloride; (S)-2-苄基-DL-脯氨酸盐酸盐

Database IDs

• CAS Number: 637020-57-6
• MDL Number: MFCD07367715
• PubChem SID: 180683480
• PubChem CID: 45026885

CALCULATED PROPERTIES

• Acid pKa: 2.0206494
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4796475
• LogD (pH = 7.4): -0.47956154
• Log P: -0.47954425
• Molar Refractivity: 57.3966 cm^3
• Polarizability: 22.682394 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: +33 (c=1 in 1N HCl)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%