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

• ChemBase ID: 238500
• Molecular Formular: C10H17BClNO3
• Molecular Mass: 245.51088
• Monoisotopic Mass: 245.09900149
• SMILES: c1(cc(B(O)O)ccc1OC)CN(C)C.Cl
• Canonical SMILES: COc1ccc(cc1CN(C)C)B(O)O.Cl
• InChI: InChI=1S/C10H16BNO3.ClH/c1-12(2)7-8-6-9(11(13)14)4-5-10(8)15-3;/h4-6,13-14H,7H2,1-3H3;1H
• InChIKey: DRTWKCITPCJXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(dimethylamino)methyl]-4-methoxyphenyl}boronic acid hydrochloride
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-4-methoxyphenylboronic acid hydrochloride
• Synonyms: {3-[(dimethylamino)methyl]-4-methoxyphenyl}boranediol hydrochloride

Database IDs

• MDL Number: MFCD22375401
• PubChem SID: 164294410
• PubChem CID: 71756182

CALCULATED PROPERTIES

• Acid pKa: 8.89673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.036839
• LogD (pH = 7.4): 0.69725543
• Log P: 0.9953993
• Molar Refractivity: 55.6094 cm^3
• Polarizability: 23.095484 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.348

Product Information

• Purity: 95%