2-(3-methylpiperidin-1-yl)phenol

• ChemBase ID: 85469
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: N1(c2ccccc2O)CC(C)CCC1
• Canonical SMILES: CC1CCCN(C1)c1ccccc1O
• InChI: InChI=1S/C12H17NO/c1-10-5-4-8-13(9-10)11-6-2-3-7-12(11)14/h2-3,6-7,10,14H,4-5,8-9H2,1H3
• InChIKey: JOVKPTWSFHQPKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylpiperidin-1-yl)phenol
• IUPAC Traditional name: 2-(3-methylpiperidin-1-yl)phenol
• Synonyms: 2-(3-methylpiperidin-1-yl)phenol; 2-(3-methylpiperidino)phenol

Database IDs

• MDL Number: MFCD00053833
• PubChem SID: 162072585
• PubChem CID: 2795395

CALCULATED PROPERTIES

• Acid pKa: 10.207496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9386623
• LogD (pH = 7.4): 2.9914486
• Log P: 2.9930632
• Molar Refractivity: 59.0811 cm^3
• Polarizability: 22.400505 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 3.352

Product Information

• Purity: 95%