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

• ChemBase ID: 63850
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: N1CC(CCO)CC1
• Canonical SMILES: OCCC1CNCC1
• InChI: InChI=1S/C6H13NO/c8-4-2-6-1-3-7-5-6/h6-8H,1-5H2
• InChIKey: NKRLLPCWCPIQPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-3-yl)ethan-1-ol
• IUPAC Traditional name: 2-(pyrrolidin-3-yl)ethanol
• Synonyms: 3-Pyrrolidineethanol; 2-(pyrrolidin-3-yl)ethan-1-ol

Database IDs

• CAS Number: 931-44-2
• MDL Number: MFCD09036138
• PubChem SID: 162029589
• PubChem CID: 12612441

CALCULATED PROPERTIES

• Acid pKa: 15.963457
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6544554
• LogD (pH = 7.4): -3.533382
• Log P: -0.41421813
• Molar Refractivity: 33.2357 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.563

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%