4-methylpyrrolidin-3-ol

• ChemBase ID: 245845
• Molecular Formular: C5H11NO
• Molecular Mass: 101.14694
• Monoisotopic Mass: 101.08406398
• SMILES: N1CC(C(C1)O)C
• Canonical SMILES: OC1CNCC1C
• InChI: InChI=1S/C5H11NO/c1-4-2-6-3-5(4)7/h4-7H,2-3H2,1H3
• InChIKey: PTYCBNUHKXMSSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyrrolidin-3-ol
• IUPAC Traditional name: 4-methylpyrrolidin-3-ol
• Synonyms: 4-methylpyrrolidin-3-ol

Database IDs

• MDL Number: MFCD11226852
• PubChem SID: 164301755
• PubChem CID: 19883347

CALCULATED PROPERTIES

• Acid pKa: 14.560009
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.692847
• LogD (pH = 7.4): -3.430103
• Log P: -0.45545506
• Molar Refractivity: 27.9687 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

• Hydrophobicity(logP): -0.408

Product Information

• Purity: 95%