5-(pyrrolidin-1-yl)pent-3-yn-1-ol

• ChemBase ID: 311029
• Molecular Formular: C9H15NO
• Molecular Mass: 153.2215
• Monoisotopic Mass: 153.11536411
• SMILES: C(#CCCO)CN1CCCC1
• Canonical SMILES: OCCC#CCN1CCCC1
• InChI: InChI=1S/C9H15NO/c11-9-5-1-2-6-10-7-3-4-8-10/h11H,3-9H2
• InChIKey: QLIJEQBMVOXHHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidin-1-yl)pent-3-yn-1-ol
• IUPAC Traditional name: 5-(pyrrolidin-1-yl)pent-3-yn-1-ol
• Synonyms: 5-(1-pyrrolidinyl)-3-pentyn-1-ol

Database IDs

• CAS Number: 550302-87-9
• MDL Number: MFCD02012811

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2191157
• LogD (pH = 7.4): -0.47047418
• Log P: 0.6683701
• Molar Refractivity: 47.1398 cm^3
• Polarizability: 17.625673 Å^3
• Polar Surface Area: 23.47 Å^2