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

• ChemBase ID: 52648
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: C1CCC(N1)CCO
• Canonical SMILES: OCCC1CCCN1
• InChI: InChI=1S/C6H13NO/c8-5-3-6-2-1-4-7-6/h6-8H,1-5H2
• InChIKey: JZXVADSBLRIAIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19432-88-3
• MDL Number: MFCD00044908
• PubChem SID: 162057411
• PubChem CID: 86873

CALCULATED PROPERTIES

• Acid pKa: 15.924537
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5970464
• LogD (pH = 7.4): -3.4393616
• Log P: -0.3574562
• Molar Refractivity: 33.0623 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%