[4-methyl-2-(piperidin-3-yloxy)phenyl]methanol hydrochloride

• ChemBase ID: 298593
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: Cc1ccc(c(c1)OC1CCCNC1)CO.Cl
• Canonical SMILES: OCc1ccc(cc1OC1CCCNC1)C.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-10-4-5-11(9-15)13(7-10)16-12-3-2-6-14-8-12;/h4-5,7,12,14-15H,2-3,6,8-9H2,1H3;1H
• InChIKey: WEYLPZNNAAMWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methyl-2-(piperidin-3-yloxy)phenyl]methanol hydrochloride
• IUPAC Traditional name: [4-methyl-2-(piperidin-3-yloxy)phenyl]methanol hydrochloride
• Synonyms: 3-(2-Methoxy-5-methylphenoxy)piperidine hydrochloride; 3-(2-甲氧基-5-甲基苯氧基)哌啶盐酸盐

Database IDs

• MDL Number: MFCD18800808
• PubChem SID: 180684124
• PubChem CID: 73995715

CALCULATED PROPERTIES

• Acid pKa: 14.748956
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5031805
• LogD (pH = 7.4): -0.37323478
• Log P: 1.6628073
• Molar Refractivity: 64.3139 cm^3
• Polarizability: 25.229362 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-146°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97+%