4-tert-butylpiperidin-3-ol hydrochloride

• ChemBase ID: 247327
• Molecular Formular: C9H20ClNO
• Molecular Mass: 193.7142
• Monoisotopic Mass: 193.12334195
• SMILES: C1(C(C)(C)C)C(O)CNCC1.Cl
• Canonical SMILES: OC1CNCCC1C(C)(C)C.Cl
• InChI: InChI=1S/C9H19NO.ClH/c1-9(2,3)7-4-5-10-6-8(7)11;/h7-8,10-11H,4-6H2,1-3H3;1H
• InChIKey: BWKNTLXHSWBGFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylpiperidin-3-ol hydrochloride
• IUPAC Traditional name: 4-tert-butylpiperidin-3-ol hydrochloride
• Synonyms: 4-tert-butylpiperidin-3-ol hydrochloride

Database IDs

• PubChem SID: 164303237
• PubChem CID: 71758200

CALCULATED PROPERTIES

• Acid pKa: 14.570802
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.220184
• LogD (pH = 7.4): -1.3010347
• Log P: 0.9791918
• Molar Refractivity: 46.2932 cm^3
• Polarizability: 18.725828 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.478

Product Information

• Purity: 95%