[1-(prop-2-yn-1-yl)pyrrolidin-2-yl]methanol

• ChemBase ID: 270981
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: N1(C(CO)CCC1)CC#C
• Canonical SMILES: C#CCN1CCCC1CO
• InChI: InChI=1S/C8H13NO/c1-2-5-9-6-3-4-8(9)7-10/h1,8,10H,3-7H2
• InChIKey: MFSYXXIWVDCEDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(prop-2-yn-1-yl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [1-(prop-2-yn-1-yl)pyrrolidin-2-yl]methanol
• Synonyms: [1-(prop-2-yn-1-yl)pyrrolidin-2-yl]methanol

Database IDs

• MDL Number: MFCD14660783
• PubChem SID: 164326891
• PubChem CID: 18616423

CALCULATED PROPERTIES

• Acid pKa: 15.110959
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8885443
• LogD (pH = 7.4): -1.210444
• Log P: 0.19371504
• Molar Refractivity: 41.0718 cm^3
• Polarizability: 15.783078 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.706

Product Information

• Purity: 95%