{2-[(4-methylpiperazin-1-yl)methyl]phenyl}methanol

• ChemBase ID: 101287
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(Cc2c(CO)cccc2)CCN(CC1)C
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C
• InChI: InChI=1S/C13H20N2O/c1-14-6-8-15(9-7-14)10-12-4-2-3-5-13(12)11-16/h2-5,16H,6-11H2,1H3
• InChIKey: YMIQIKXOOKKAKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4-methylpiperazin-1-yl)methyl]phenyl}methanol
• IUPAC Traditional name: {2-[(4-methylpiperazin-1-yl)methyl]phenyl}methanol
• Synonyms: {2-[(4-methylpiperazin-1-yl)methyl]phenyl}methanol

Database IDs

• CAS Number: 91904-36-8
• MDL Number: MFCD08435887
• PubChem SID: 162089145
• PubChem CID: 18525813

CALCULATED PROPERTIES

• Acid pKa: 14.946132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7389381
• LogD (pH = 7.4): 0.032519054
• Log P: 0.9944124
• Molar Refractivity: 67.4667 cm^3
• Polarizability: 26.169975 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%