2-(1-methylpiperidin-3-yl)ethan-1-ol

• ChemBase ID: 50454
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: N1(CC(CCC1)CCO)C
• Canonical SMILES: OCCC1CCCN(C1)C
• InChI: InChI=1S/C8H17NO/c1-9-5-2-3-8(7-9)4-6-10/h8,10H,2-7H2,1H3
• InChIKey: PLZATTBQOOIXMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylpiperidin-3-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-methylpiperidin-3-yl)ethanol
• Synonyms: 2-(1-Methyl-3-piperidinyl)-1-ethanol; 2-(1-methylpiperidin-3-yl)ethan-1-ol

Database IDs

• CAS Number: 101257-32-3
• MDL Number: MFCD13183972
• PubChem SID: 162055217
• PubChem CID: 21702803

CALCULATED PROPERTIES

• Acid pKa: 15.963503
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9424818
• LogD (pH = 7.4): -1.5786896
• Log P: 0.41339847
• Molar Refractivity: 43.1314 cm^3
• Polarizability: 16.88203 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.442

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%