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

• ChemBase ID: 284775
• Molecular Formular: C9H15BClNO2
• Molecular Mass: 215.4849
• Monoisotopic Mass: 215.08843681
• SMILES: B(c1cc(CN(C)C)ccc1)(O)O.Cl
• Canonical SMILES: CN(Cc1cccc(c1)B(O)O)C.Cl
• InChI: InChI=1S/C9H14BNO2.ClH/c1-11(2)7-8-4-3-5-9(6-8)10(12)13;/h3-6,12-13H,7H2,1-2H3;1H
• InChIKey: NLTVXNFNTNAFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(dimethylamino)methyl]phenyl}boronic acid hydrochloride
• IUPAC Traditional name: 3-[(dimethylamino)methyl]phenylboronic acid hydrochloride
• Synonyms: {3-[(dimethylamino)methyl]phenyl}boronic acid hydrochloride; 3-((Dimethylamino)methyl)phenylboronic acid hydrochloride

Database IDs

• MDL Number: MFCD20731144
• PubChem SID: 180670306
• PubChem CID: 56828044

CALCULATED PROPERTIES

• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.007545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5337704
• LogD (pH = 7.4): 0.24054751
• Log P: 0.91281635
• Molar Refractivity: 49.1462 cm^3
• Polarizability: 20.584963 Å^3

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 1.429

Product Information

• Purity: 95%; 95+%