1-[2-(hydroxymethyl)phenyl]piperidin-4-ol hydrochloride

• ChemBase ID: 66381
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: N1(CCC(CC1)O)c1c(cccc1)CO.Cl
• Canonical SMILES: OCc1ccccc1N1CCC(CC1)O.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c14-9-10-3-1-2-4-12(10)13-7-5-11(15)6-8-13;/h1-4,11,14-15H,5-9H2;1H
• InChIKey: KSWSRZFHTRHUAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(hydroxymethyl)phenyl]piperidin-4-ol hydrochloride
• IUPAC Traditional name: 1-[2-(hydroxymethyl)phenyl]piperidin-4-ol hydrochloride
• Synonyms: 1-(2-Hydroxymethylphenyl)piperidin-4-ol hydrochloride

Database IDs

• CAS Number: 1189437-95-3
• MDL Number: MFCD05864754
• PubChem SID: 162032119
• PubChem CID: 45036894

CALCULATED PROPERTIES

• Acid pKa: 14.759169
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6207892
• LogD (pH = 7.4): 0.63185656
• Log P: 0.6319995
• Molar Refractivity: 61.0268 cm^3
• Polarizability: 23.019613 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%