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

• ChemBase ID: 242127
• Molecular Formular: C9H14BClFNO2
• Molecular Mass: 233.4753632
• Monoisotopic Mass: 233.07901499
• SMILES: c1(c(cc(B(O)O)cc1)F)CN(C)C.Cl
• Canonical SMILES: CN(Cc1ccc(cc1F)B(O)O)C.Cl
• InChI: InChI=1S/C9H13BFNO2.ClH/c1-12(2)6-7-3-4-8(10(13)14)5-9(7)11;/h3-5,13-14H,6H2,1-2H3;1H
• InChIKey: DVDVVRWHHOBPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22565984
• PubChem SID: 164298037
• PubChem CID: 71756946

CALCULATED PROPERTIES

• Acid pKa: 8.613745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2885403
• LogD (pH = 7.4): 1.3090618
• Log P: 1.4566574
• Molar Refractivity: 49.3626 cm^3
• Polarizability: 20.24596 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 1.572

Product Information

• Purity: 95%