3-(pyrrolidin-1-yl)propanoic acid

• ChemBase ID: 24649
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C(=O)(CCN1CCCC1)O
• Canonical SMILES: OC(=O)CCN1CCCC1
• InChI: InChI=1S/C7H13NO2/c9-7(10)3-6-8-4-1-2-5-8/h1-6H2,(H,9,10)
• InChIKey: BRSKDXVJFXXUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(pyrrolidin-1-yl)propanoic acid
• Synonyms: 3-Pyrrolidin-1-ylpropanoic acid

Database IDs

• CAS Number: 76234-38-3
• MDL Number: MFCD04114076
• PubChem SID: 160987956
• PubChem CID: 558407

CALCULATED PROPERTIES

• Acid pKa: 3.8457837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.427168
• LogD (pH = 7.4): -2.420121
• Log P: -2.4198172
• Molar Refractivity: 38.3131 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false