4-(2,3-dimethylphenyl)piperidin-4-ol hydrochloride

• ChemBase ID: 282724
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: c1(c(c(ccc1)C)C)C1(CCNCC1)O.Cl
• Canonical SMILES: OC1(CCNCC1)c1cccc(c1C)C.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-10-4-3-5-12(11(10)2)13(15)6-8-14-9-7-13;/h3-5,14-15H,6-9H2,1-2H3;1H
• InChIKey: AOTWVFOWUQJDNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dimethylphenyl)piperidin-4-ol hydrochloride
• IUPAC Traditional name: 4-(2,3-dimethylphenyl)piperidin-4-ol hydrochloride
• Synonyms: 4-(2,3-dimethylphenyl)piperidin-4-ol hydrochloride

Database IDs

• MDL Number: MFCD20441653
• PubChem SID: 180668255
• PubChem CID: 54595483

CALCULATED PROPERTIES

• Acid pKa: 14.029966
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.357193
• LogD (pH = 7.4): -0.18862042
• Log P: 1.8002658
• Molar Refractivity: 63.0023 cm^3
• Polarizability: 24.492958 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Hydrophobicity(logP): 1.604

Product Information

• Purity: 95%