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

• ChemBase ID: 289400
• Molecular Formular: C9H15BClNO2
• Molecular Mass: 215.4849
• Monoisotopic Mass: 215.08843681
• SMILES: CN(Cc1ccc(B(O)O)cc1)C.Cl
• Canonical SMILES: OB(c1ccc(cc1)CN(C)C)O.Cl
• InChI: InChI=1S/C9H14BNO2.ClH/c1-11(2)7-8-3-5-9(6-4-8)10(12)13;/h3-6,12-13H,7H2,1-2H3;1H
• InChIKey: MMXXOUMISIECKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(dimethylamino)methyl]phenyl}boronic acid hydrochloride
• IUPAC Traditional name: 4-[(dimethylamino)methyl]phenylboronic acid hydrochloride
• Synonyms: (4-((Dimethylamino)methyl)phenyl)boronic acid hydrochloride; 4-((dimethylamino)methyl)phenylboronic acid hydrochloride

Database IDs

• CAS Number: 938465-64-6
• MDL Number: MFCD10698488
• PubChem SID: 180674931
• PubChem CID: 68515418

CALCULATED PROPERTIES

• Acid pKa: 9.002321
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5261134
• LogD (pH = 7.4): 0.25102162
• Log P: 0.9315287
• Molar Refractivity: 49.1462 cm^3
• Polarizability: 20.584913 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%