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

• ChemBase ID: 42922
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(c2ccc(cc2)CO)CCN(CC1)C
• Canonical SMILES: OCc1ccc(cc1)N1CCN(CC1)C
• InChI: InChI=1S/C12H18N2O/c1-13-6-8-14(9-7-13)12-4-2-11(10-15)3-5-12/h2-5,15H,6-10H2,1H3
• InChIKey: ZCAGHLIBKHFJDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-methylpiperazin-1-yl)phenyl]methanol
• IUPAC Traditional name: [4-(4-methylpiperazin-1-yl)phenyl]methanol
• Synonyms: [4-(4-Methylpiperazin-1-yl)phenyl]methanol; 4-(4-Methylpiperazin-1-yl)benzyl alcohol; [4-(4-Methylpiperazino)phenyl]methanol; [4-(4-Methylpiperazin-1-yl)phenyl]methanol

Database IDs

• CAS Number: 342405-34-9
• MDL Number: MFCD02682064
• PubChem SID: 162047685
• PubChem CID: 2776492

CALCULATED PROPERTIES

• Acid pKa: 15.143573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2148169
• LogD (pH = 7.4): 0.53618646
• Log P: 1.1610595
• Molar Refractivity: 63.3526 cm^3
• Polarizability: 23.932926 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117 °C; 115-117°C; 118-120°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Corrosive
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%