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

• ChemBase ID: 34504
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: N1(C(CO)C)CCCC1
• Canonical SMILES: OCC(N1CCCC1)C
• InChI: InChI=1S/C7H15NO/c1-7(6-9)8-4-2-3-5-8/h7,9H,2-6H2,1H3
• InChIKey: OIINYTXPBGXEEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)propan-1-ol
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)propan-1-ol
• Synonyms: 2-Pyrrolidin-1-ylpropan-1-ol

Database IDs

• MDL Number: MFCD12027091
• PubChem SID: 160997811
• PubChem CID: 21884682

CALCULATED PROPERTIES

• Acid pKa: 15.121645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1313043
• LogD (pH = 7.4): -2.1710012
• Log P: 0.32243994
• Molar Refractivity: 38.2402 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false