(4-ethylpiperidin-4-yl)methanol hydrochloride

• ChemBase ID: 55830
• Molecular Formular: C8H18ClNO
• Molecular Mass: 179.68762
• Monoisotopic Mass: 179.10769188
• SMILES: C1CNCCC1(CC)CO.Cl
• Canonical SMILES: CCC1(CO)CCNCC1.Cl
• InChI: InChI=1S/C8H17NO.ClH/c1-2-8(7-10)3-5-9-6-4-8;/h9-10H,2-7H2,1H3;1H
• InChIKey: ZBZUKLJQAWSJPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethylpiperidin-4-yl)methanol hydrochloride
• IUPAC Traditional name: (4-ethylpiperidin-4-yl)methanol hydrochloride
• Synonyms: (4-Ethylpiperidin-4-yl)methanol hydrochloride

Database IDs

• MDL Number: MFCD19103468
• PubChem SID: 162060593
• PubChem CID: 56773795

CALCULATED PROPERTIES

• Acid pKa: 15.106261
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.811502
• LogD (pH = 7.4): -2.1218555
• Log P: 0.4083514
• Molar Refractivity: 42.2348 cm^3
• Polarizability: 16.88203 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false