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

• ChemBase ID: 70943
• Molecular Formular: C11H17BN2O2
• Molecular Mass: 220.07588
• Monoisotopic Mass: 220.13830819
• SMILES: c1(ccc(cc1)N1CCN(CC1)C)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)N1CCN(CC1)C)O
• InChI: InChI=1S/C11H17BN2O2/c1-13-6-8-14(9-7-13)11-4-2-10(3-5-11)12(15)16/h2-5,15-16H,6-9H2,1H3
• InChIKey: LSKYURVDOIDSCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-methylpiperazin-1-yl)phenyl]boronic acid
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)phenylboronic acid
• Synonyms: 4-(4-Methylpiperazin-1-yl)phenylboronic acid; (4-(4-Methylpiperazin-1-yl)phenyl)boronic acid

Database IDs

• CAS Number: 229009-40-9
• MDL Number: MFCD11223486
• PubChem SID: 162036651
• PubChem CID: 53316427

CALCULATED PROPERTIES

• Acid pKa: 9.1051445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5641883
• LogD (pH = 7.4): 1.1657795
• Log P: 1.4666954
• Molar Refractivity: 61.0822 cm^3
• Polarizability: 24.676874 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%