2-[4-(hydroxymethyl)piperidin-1-yl]ethan-1-ol

• ChemBase ID: 58142
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: C1CN(CCC1CO)CCO
• Canonical SMILES: OCCN1CCC(CC1)CO
• InChI: InChI=1S/C8H17NO2/c10-6-5-9-3-1-8(7-11)2-4-9/h8,10-11H,1-7H2
• InChIKey: YBMMANNRSGHVEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(hydroxymethyl)piperidin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(hydroxymethyl)piperidin-1-yl]ethanol
• Synonyms: 2-[4-(Hydroxymethyl)piperidin-1-yl]ethanol

Database IDs

• MDL Number: MFCD12186562
• PubChem SID: 162062905
• PubChem CID: 43509582

CALCULATED PROPERTIES

• Acid pKa: 15.224632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8652503
• LogD (pH = 7.4): -2.2254949
• Log P: -0.72127223
• Molar Refractivity: 44.8227 cm^3
• Polarizability: 17.506392 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false