4-[(piperidin-3-yl)methyl]phenol hydrochloride

• ChemBase ID: 806746
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: Cl.c1(ccc(cc1)CC1CCCNC1)O
• Canonical SMILES: Oc1ccc(cc1)CC1CCCNC1.Cl
• InChI: InChI=1S/C12H17NO.ClH/c14-12-5-3-10(4-6-12)8-11-2-1-7-13-9-11;/h3-6,11,13-14H,1-2,7-9H2;1H
• InChIKey: GSNBTANOZQDYOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(piperidin-3-yl)methyl]phenol hydrochloride
• IUPAC Traditional name: 4-(piperidin-3-ylmethyl)phenol hydrochloride
• Synonyms: 4-PIPERIDIN-3-YLMETHYL-PHENOL HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 10.585697
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.93027365
• LogD (pH = 7.4): -0.37826464
• Log P: 1.6994586
• Molar Refractivity: 57.9839 cm^3
• Polarizability: 22.716007 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%