(1-methylpyrrolidin-3-yl)methanol

• ChemBase ID: 58110
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: C1C(CCN1C)CO
• Canonical SMILES: OCC1CCN(C1)C
• InChI: InChI=1S/C6H13NO/c1-7-3-2-6(4-7)5-8/h6,8H,2-5H2,1H3
• InChIKey: NPWMWLAPRVMNBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methylpyrrolidin-3-yl)methanol
• IUPAC Traditional name: (1-methylpyrrolidin-3-yl)methanol
• Synonyms: (1-Methylpyrrolidin-3-yl)methanol

Database IDs

• CAS Number: 5021-33-0
• MDL Number: MFCD08059753
• PubChem SID: 162062873
• PubChem CID: 295970

CALCULATED PROPERTIES

• Acid pKa: 15.429288
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8245265
• LogD (pH = 7.4): -2.5557556
• Log P: -0.43418214
• Molar Refractivity: 33.8306 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.646

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%