1-benzylpyrrolidine-3-carboxylic acid

• ChemBase ID: 16227
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C1C(CN(C1)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H15NO2/c14-12(15)11-6-7-13(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)
• InChIKey: RLRDUQNUBMAYDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-benzylpyrrolidine-3-carboxylic acid
• Synonyms: 1-Benzyl-pyrrolidine-3-carboxylic acid; 1-Benzyl-pyrrolidine-3-carboxylic acid; 1-benzylpyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 5731-18-0
• MDL Number: MFCD03790980
• PubChem SID: 160979534
• PubChem CID: 4617348

CALCULATED PROPERTIES

• Acid pKa: 3.670774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0361089
• LogD (pH = 7.4): -1.032611
• Log P: -1.0316561
• Molar Refractivity: 58.2276 cm^3
• Polarizability: 22.68055 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT, HYGROSCOPIC
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C12H15NO2

DETAILS

Sigma Aldrich - ADE000056

Other Notes
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