(1-methylpyrrolidin-2-yl)methanol

• ChemBase ID: 60425
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: N1(C(CO)CCC1)C
• Canonical SMILES: OCC1CCCN1C
• InChI: InChI=1S/C6H13NO/c1-7-4-2-3-6(7)5-8/h6,8H,2-5H2,1H3
• InChIKey: VCOJPHPOVDIRJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methylpyrrolidin-2-yl)methanol
• IUPAC Traditional name: (1-methylpyrrolidin-2-yl)methanol
• Synonyms: 1-Methyl-2-pyrrolidinemethanol; (1-Methylpyrrolidin-2-yl)methanol

Database IDs

• CAS Number: 34381-71-0; 3554-65-2
• MDL Number: MFCD06200823
• PubChem SID: 162026166
• PubChem CID: 97836

CALCULATED PROPERTIES

• Acid pKa: 15.113259
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4511359
• LogD (pH = 7.4): -2.2805235
• Log P: -0.03436801
• Molar Refractivity: 33.4916 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): 0.237

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%