2-(2-ethylpyrrolidin-1-yl)pyridine-4-carboxylic acid

• ChemBase ID: 235387
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1(N2C(CCC2)CC)cc(C(=O)O)ccn1
• Canonical SMILES: CCC1CCCN1c1nccc(c1)C(=O)O
• InChI: InChI=1S/C12H16N2O2/c1-2-10-4-3-7-14(10)11-8-9(12(15)16)5-6-13-11/h5-6,8,10H,2-4,7H2,1H3,(H,15,16)
• InChIKey: CEWWIYDZHOSPDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethylpyrrolidin-1-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-ethylpyrrolidin-1-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-ethylpyrrolidin-1-yl)pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD12814862
• PubChem SID: 164291297
• PubChem CID: 60974811

CALCULATED PROPERTIES

• Acid pKa: 0.8929068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.76340735
• LogD (pH = 7.4): 0.35420692
• Log P: 0.7722814
• Molar Refractivity: 62.3832 cm^3
• Polarizability: 23.227024 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.676

Product Information

• Purity: 95%