1-(pyrrolidin-3-yl)ethan-1-ol

• ChemBase ID: 248303
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: N1CC(C(O)C)CC1
• Canonical SMILES: CC(C1CNCC1)O
• InChI: InChI=1S/C6H13NO/c1-5(8)6-2-3-7-4-6/h5-8H,2-4H2,1H3
• InChIKey: DCTWOTGISQSTGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-3-yl)ethan-1-ol
• IUPAC Traditional name: 1-(pyrrolidin-3-yl)ethanol
• Synonyms: 1-(pyrrolidin-3-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD09036505
• PubChem SID: 164304213
• PubChem CID: 22560162

CALCULATED PROPERTIES

• Acid pKa: 15.228011
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6396048
• LogD (pH = 7.4): -3.448544
• Log P: -0.40065503
• Molar Refractivity: 32.9547 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): -0.783

Product Information

• Purity: 95%