2-(3-methylpyrrolidin-1-yl)ethan-1-ol

• ChemBase ID: 241063
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: N1(CC(CC1)C)CCO
• Canonical SMILES: OCCN1CCC(C1)C
• InChI: InChI=1S/C7H15NO/c1-7-2-3-8(6-7)4-5-9/h7,9H,2-6H2,1H3
• InChIKey: ZOTVJESZONIGGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylpyrrolidin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3-methylpyrrolidin-1-yl)ethanol
• Synonyms: 2-(3-methylpyrrolidin-1-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD14601221
• PubChem SID: 164296973
• PubChem CID: 22706983

CALCULATED PROPERTIES

• Acid pKa: 15.5932665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1750395
• LogD (pH = 7.4): -2.1588545
• Log P: 0.27083775
• Molar Refractivity: 38.293 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.635

Product Information

• Purity: 95%