{4-[(4-methylpiperazin-1-yl)methyl]phenyl}methanol

• ChemBase ID: 101275
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(Cc2ccc(cc2)CO)CCN(CC1)C
• Canonical SMILES: OCc1ccc(cc1)CN1CCN(CC1)C
• InChI: InChI=1S/C13H20N2O/c1-14-6-8-15(9-7-14)10-12-2-4-13(11-16)5-3-12/h2-5,16H,6-11H2,1H3
• InChIKey: ADMFZWUKZBAYIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-methylpiperazin-1-yl)methyl]phenyl}methanol
• IUPAC Traditional name: {4-[(4-methylpiperazin-1-yl)methyl]phenyl}methanol
• Synonyms: {4-[(4-methylpiperazin-1-yl)methyl]phenyl}methanol

Database IDs

• CAS Number: 622381-65-1
• MDL Number: MFCD07772866
• PubChem SID: 162087554
• PubChem CID: 7162037

CALCULATED PROPERTIES

• Acid pKa: 15.004933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8425766
• LogD (pH = 7.4): -0.083089225
• Log P: 0.9944124
• Molar Refractivity: 67.4667 cm^3
• Polarizability: 26.169971 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%