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

• ChemBase ID: 267133
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: N1C(CCCO)CCC1
• Canonical SMILES: OCCCC1CCCN1
• InChI: InChI=1S/C7H15NO/c9-6-2-4-7-3-1-5-8-7/h7-9H,1-6H2
• InChIKey: JAAFQZNROQTUIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-2-yl)propan-1-ol
• IUPAC Traditional name: 3-(pyrrolidin-2-yl)propan-1-ol
• Synonyms: 3-(pyrrolidin-2-yl)propan-1-ol

Database IDs

• MDL Number: MFCD09757457
• PubChem SID: 164323043
• PubChem CID: 13029331

CALCULATED PROPERTIES

• Acid pKa: 15.972072
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0806832
• LogD (pH = 7.4): -2.9809585
• Log P: 0.15990646
• Molar Refractivity: 37.7069 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.034

Product Information

• Purity: 95%