3-amino-1-benzylpyrrolidine-3-carboxylic acid

• ChemBase ID: 241424
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C1(C(=O)O)(CN(CC1)Cc1ccccc1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H16N2O2/c13-12(11(15)16)6-7-14(9-12)8-10-4-2-1-3-5-10/h1-5H,6-9,13H2,(H,15,16)
• InChIKey: IXBOFOMZFVXPTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-benzylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-benzylpyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-benzylpyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 145602-87-5
• MDL Number: MFCD06410530
• PubChem SID: 164297334
• PubChem CID: 10857011

CALCULATED PROPERTIES

• Acid pKa: 1.7104073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9528611
• LogD (pH = 7.4): -1.7607557
• Log P: -1.7635653
• Molar Refractivity: 61.2415 cm^3
• Polarizability: 24.20794 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 0.56

Product Information

• Purity: 95%; 95+%; 98%