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

• ChemBase ID: 117893
• Molecular Formular: C12H19BN2O2
• Molecular Mass: 234.10246
• Monoisotopic Mass: 234.15395826
• SMILES: B(c1ccc(CN2CCN(CC2)C)cc1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)CN1CCN(CC1)C)O
• InChI: InChI=1S/C12H19BN2O2/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17/h2-5,16-17H,6-10H2,1H3
• InChIKey: JWRMKWKJAQFZKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-methylpiperazin-1-yl)methyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(4-methylpiperazin-1-yl)methyl]phenylboronic acid
• Synonyms: {4-[(4-methylpiperazin-1-yl)methyl]phenyl}boronic acid dihydrochloride

Database IDs

• PubChem SID: 162105794
• PubChem CID: 45496598

CALCULATED PROPERTIES

• Acid pKa: 8.874922
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.407429
• LogD (pH = 7.4): 0.383982
• Log P: 0.81318206
• Molar Refractivity: 65.1963 cm^3
• Polarizability: 26.908659 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.495

Product Information

• Purity: 90+%
• Salt Data: 2 HCl