4-(2-methylphenyl)piperidin-4-ol hydrochloride

• ChemBase ID: 283393
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: C1(c2c(C)cccc2)(CCNCC1)O.Cl
• Canonical SMILES: Cc1ccccc1C1(O)CCNCC1.Cl
• InChI: InChI=1S/C12H17NO.ClH/c1-10-4-2-3-5-11(10)12(14)6-8-13-9-7-12;/h2-5,13-14H,6-9H2,1H3;1H
• InChIKey: MUPGUEBXZVXSCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylphenyl)piperidin-4-ol hydrochloride
• IUPAC Traditional name: 4-(2-methylphenyl)piperidin-4-ol hydrochloride
• Synonyms: 4-(2-methylphenyl)piperidin-4-ol hydrochloride

Database IDs

• MDL Number: MFCD20501998
• PubChem SID: 180668924
• PubChem CID: 18782773

CALCULATED PROPERTIES

• Acid pKa: 14.010237
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8701435
• LogD (pH = 7.4): -0.699559
• Log P: 1.2868444
• Molar Refractivity: 57.9611 cm^3
• Polarizability: 22.726944 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.155

Product Information

• Purity: 95%