[4-(dimethylamino)phenyl]boronic acid hydrochloride

• ChemBase ID: 812758
• Molecular Formular: C8H13BClNO2
• Molecular Mass: 201.45832
• Monoisotopic Mass: 201.07278674
• SMILES: Cl.B(O)(O)c1ccc(cc1)N(C)C
• Canonical SMILES: OB(c1ccc(cc1)N(C)C)O.Cl
• InChI: InChI=1S/C8H12BNO2.ClH/c1-10(2)8-5-3-7(4-6-8)9(11)12;/h3-6,11-12H,1-2H3;1H
• InChIKey: JZMHULQJOBVQRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(dimethylamino)phenyl]boronic acid hydrochloride
• IUPAC Traditional name: 4-(dimethylamino)phenylboronic acid hydrochloride
• Synonyms: 4-DIMETHYLAMINOPHENYLBORONIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 1150114-73-0

CALCULATED PROPERTIES

• Acid pKa: 9.090736
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9016163
• LogD (pH = 7.4): 1.8954519
• Log P: 1.9042
• Molar Refractivity: 45.0321 cm^3
• Polarizability: 18.353317 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%