2-(1-methylpiperidin-4-yl)ethan-1-ol

• ChemBase ID: 63319
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: N1(C)CCC(CCO)CC1
• Canonical SMILES: OCCC1CCN(CC1)C
• InChI: InChI=1S/C8H17NO/c1-9-5-2-8(3-6-9)4-7-10/h8,10H,2-7H2,1H3
• InChIKey: PGPXRIFFCBCWEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylpiperidin-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-methylpiperidin-4-yl)ethanol
• Synonyms: 1-Methyl-4-(hydroxyethyl)piperidine; 2-(1-methyl-4-piperidinyl)ethanol

Database IDs

• CAS Number: 21156-84-3
• MDL Number: MFCD13188565
• PubChem SID: 162029058
• PubChem CID: 15434835

CALCULATED PROPERTIES

• Acid pKa: 17.086569
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9686184
• LogD (pH = 7.4): -1.5027435
• Log P: 0.33544475
• Molar Refractivity: 43.2084 cm^3
• Polarizability: 16.88203 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%