[3-(piperidin-1-ylmethyl)phenyl]methanol

• ChemBase ID: 87984
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: N1(CCCCC1)Cc1cccc(c1)CO
• Canonical SMILES: OCc1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C13H19NO/c15-11-13-6-4-5-12(9-13)10-14-7-2-1-3-8-14/h4-6,9,15H,1-3,7-8,10-11H2
• InChIKey: NZKXLHGCZWDXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(piperidin-1-ylmethyl)phenyl]methanol
• IUPAC Traditional name: [3-(piperidin-1-ylmethyl)phenyl]methanol
• Synonyms: [3-(piperidinomethyl)phenyl]methanol; [3-(Piperidinomethyl)phenyl]methanol 90%

Database IDs

• CAS Number: 73278-91-8
• MDL Number: MFCD07772858
• PubChem SID: 162075024
• PubChem CID: 7164645

CALCULATED PROPERTIES

• Acid pKa: 14.988763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2038387
• LogD (pH = 7.4): 0.38903397
• Log P: 1.997659
• Molar Refractivity: 63.5586 cm^3
• Polarizability: 24.648054 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66.5-68.5°C

Product Information

• Purity: 90%