[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methanol

• ChemBase ID: 34587
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: N1(CC(CC1)CO)CC=C
• Canonical SMILES: C=CCN1CCC(C1)CO
• InChI: InChI=1S/C8H15NO/c1-2-4-9-5-3-8(6-9)7-10/h2,8,10H,1,3-7H2
• InChIKey: YBRJLPHATQNWJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(prop-2-en-1-yl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [1-(prop-2-en-1-yl)pyrrolidin-3-yl]methanol
• Synonyms: (1-Allylpyrrolidin-3-yl)methanol; (1-allyl-3-pyrrolidinyl)methanol

Database IDs

• CAS Number: 71548-32-8
• MDL Number: MFCD09752217
• PubChem SID: 160997894
• PubChem CID: 25219526

CALCULATED PROPERTIES

• Acid pKa: 15.429254
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9862256
• LogD (pH = 7.4): -1.4883666
• Log P: 0.2970677
• Molar Refractivity: 42.9933 cm^3
• Polarizability: 16.64309 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false