3-methylpyrrolidin-3-ol

• ChemBase ID: 286338
• Molecular Formular: C5H11NO
• Molecular Mass: 101.14694
• Monoisotopic Mass: 101.08406398
• SMILES: N1CC(CC1)(O)C
• Canonical SMILES: CC1(O)CNCC1
• InChI: InChI=1S/C5H11NO/c1-5(7)2-3-6-4-5/h6-7H,2-4H2,1H3
• InChIKey: ILBDVRCFTYQLOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyrrolidin-3-ol
• IUPAC Traditional name: 3-methylpyrrolidin-3-ol
• Synonyms: 3-methylpyrrolidin-3-ol

Database IDs

• CAS Number: 125032-87-3
• MDL Number: MFCD11100984
• PubChem SID: 180671869
• PubChem CID: 14578458

CALCULATED PROPERTIES

• Acid pKa: 14.658919
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.891597
• LogD (pH = 7.4): -3.6289854
• Log P: -0.6542019
• Molar Refractivity: 28.1905 cm^3
• Polarizability: 11.356206 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): -0.408

Product Information

• Purity: 95%; 95+%