2-(2-methylpyrrolidin-1-yl)acetic acid

• ChemBase ID: 278314
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: N1(CC(=O)O)C(CCC1)C
• Canonical SMILES: OC(=O)CN1CCCC1C
• InChI: InChI=1S/C7H13NO2/c1-6-3-2-4-8(6)5-7(9)10/h6H,2-5H2,1H3,(H,9,10)
• InChIKey: IPCXONIAZIYBTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpyrrolidin-1-yl)acetic acid
• IUPAC Traditional name: (2-methylpyrrolidin-1-yl)acetic acid
• Synonyms: 2-(2-methylpyrrolidin-1-yl)acetic acid

Database IDs

• MDL Number: MFCD12814466
• PubChem SID: 164334224
• PubChem CID: 54594852

CALCULATED PROPERTIES

• Acid pKa: 1.8759118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2401915
• LogD (pH = 7.4): -2.2403271
• Log P: -2.2401388
• Molar Refractivity: 38.0325 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): -1.335

Product Information

• Purity: 95%