[2-(dimethylamino)phenyl]boronic acid hydrochloride

• ChemBase ID: 91478
• Molecular Formular: C8H13BClNO2
• Molecular Mass: 201.45832
• Monoisotopic Mass: 201.07278674
• SMILES: Cl.B(c1c(cccc1)N(C)C)(O)O
• Canonical SMILES: CN(c1ccccc1B(O)O)C.Cl
• InChI: InChI=1S/C8H12BNO2.ClH/c1-10(2)8-6-4-3-5-7(8)9(11)12;/h3-6,11-12H,1-2H3;1H
• InChIKey: QSGXTHOTZGCZSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(dimethylamino)phenyl]boronic acid hydrochloride
• IUPAC Traditional name: 2-(dimethylamino)phenylboronic acid hydrochloride
• Synonyms: 2-(Dimethylamino)benzeneboronic acid hydrochloride; [2-(dimethylamino)phenyl]boronic acid hydrochloride

Database IDs

• MDL Number: MFCD07366476
• PubChem SID: 162078177
• PubChem CID: 44119710

CALCULATED PROPERTIES

• Acid pKa: 8.824394
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9034774
• LogD (pH = 7.4): 1.8882332
• Log P: 1.9042
• Molar Refractivity: 45.0321 cm^3
• Polarizability: 18.354742 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.76

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%