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

• ChemBase ID: 806610
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: Cl.c1(cc(ccc1)CC1CCNCC1)O
• Canonical SMILES: Oc1cccc(c1)CC1CCNCC1.Cl
• InChI: InChI=1S/C12H17NO.ClH/c14-12-3-1-2-11(9-12)8-10-4-6-13-7-5-10;/h1-3,9-10,13-14H,4-8H2;1H
• InChIKey: WWBDJCORYMHEKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 782504-72-7

CALCULATED PROPERTIES

• Acid pKa: 9.907477
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0110534
• LogD (pH = 7.4): -0.52387464
• Log P: 1.5016128
• Molar Refractivity: 58.0609 cm^3
• Polarizability: 22.71675 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%