{4-[(methylamino)methyl]phenyl}boronic acid

• ChemBase ID: 180555
• Molecular Formular: C8H12BNO2
• Molecular Mass: 164.99738
• Monoisotopic Mass: 165.09610903
• SMILES: c1(ccc(cc1)CNC)B(O)O
• Canonical SMILES: CNCc1ccc(cc1)B(O)O
• InChI: InChI=1S/C8H12BNO2/c1-10-6-7-2-4-8(5-3-7)9(11)12/h2-5,10-12H,6H2,1H3
• InChIKey: HEXGMZJQXVDRHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(methylamino)methyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(methylamino)methyl]phenylboronic acid
• Synonyms: 4-Methylaminomethyl-phenylboronic acid

Database IDs

• CAS Number: 518336-26-0
• PubChem SID: 164236465
• PubChem CID: 9855567

CALCULATED PROPERTIES

• Acid pKa: 8.478182
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.249577
• LogD (pH = 7.4): -0.82013834
• Log P: 0.1119493
• Molar Refractivity: 43.8515 cm^3
• Polarizability: 18.740555 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true