[3-(4-methylpiperazin-1-yl)phenyl]methanol

• ChemBase ID: 68321
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: C(O)c1cc(ccc1)N1CCN(CC1)C
• Canonical SMILES: OCc1cccc(c1)N1CCN(CC1)C
• InChI: InChI=1S/C12H18N2O/c1-13-5-7-14(8-6-13)12-4-2-3-11(9-12)10-15/h2-4,9,15H,5-8,10H2,1H3
• InChIKey: WUTDMUUJMMFJMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-methylpiperazin-1-yl)phenyl]methanol
• IUPAC Traditional name: [3-(4-methylpiperazin-1-yl)phenyl]methanol
• Synonyms: (3-(4-Methylpiperazin-1-yl)phenyl)methanol

Database IDs

• CAS Number: 123987-13-3
• MDL Number: MFCD09757582
• PubChem SID: 162034053
• PubChem CID: 46779098

CALCULATED PROPERTIES

• Acid pKa: 15.100667
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2061738
• LogD (pH = 7.4): 0.54331034
• Log P: 1.1610595
• Molar Refractivity: 63.3526 cm^3
• Polarizability: 23.932972 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%