potassium 3-(pyrrolidin-1-yl)propanoate

• ChemBase ID: 257071
• Molecular Formular: C7H12KNO2
• Molecular Mass: 181.27398
• Monoisotopic Mass: 181.05051031
• SMILES: C(=O)(CCN1CCCC1)[O-].[K+]
• Canonical SMILES: [O-]C(=O)CCN1CCCC1.[K+]
• InChI: InChI=1S/C7H13NO2.K/c9-7(10)3-6-8-4-1-2-5-8;/h1-6H2,(H,9,10);/q;+1/p-1
• InChIKey: KVHUIQXDIIWHCY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 3-(pyrrolidin-1-yl)propanoate
• IUPAC Traditional name: potassium 3-(pyrrolidin-1-yl)propanoate
• Synonyms: potassium 3-pyrrolidin-1-ylpropanoate

Database IDs

• MDL Number: MFCD11505379
• PubChem SID: 164312981
• PubChem CID: 42959080

CALCULATED PROPERTIES

• Acid pKa: 3.8457837
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.427168
• LogD (pH = 7.4): -2.420121
• Log P: -2.4198172
• Molar Refractivity: 49.1502 cm^3
• Polarizability: 14.838639 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.394

Product Information

• Purity: 95%