4-ethylpyrrolidin-3-ol

• ChemBase ID: 244454
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: N1CC(C(C1)O)CC
• Canonical SMILES: CCC1CNCC1O
• InChI: InChI=1S/C6H13NO/c1-2-5-3-7-4-6(5)8/h5-8H,2-4H2,1H3
• InChIKey: ZIXJBZRHEOKPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylpyrrolidin-3-ol
• IUPAC Traditional name: 4-ethylpyrrolidin-3-ol
• Synonyms: 4-ethylpyrrolidin-3-ol

Database IDs

• MDL Number: MFCD22628533
• PubChem SID: 164300364
• PubChem CID: 54549521

CALCULATED PROPERTIES

• Acid pKa: 14.551756
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2482378
• LogD (pH = 7.4): -2.983779
• Log P: -0.0108863935
• Molar Refractivity: 32.5697 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.121

Product Information

• Purity: 95%