[4-(1-amino-2-methylpropan-2-yl)phenyl]boronic acid hydrochloride

• ChemBase ID: 75671
• Molecular Formular: C10H17BClNO2
• Molecular Mass: 229.51148
• Monoisotopic Mass: 229.10408687
• SMILES: B(c1ccc(cc1)C(C)(C)CN)(O)O.Cl
• Canonical SMILES: NCC(c1ccc(cc1)B(O)O)(C)C.Cl
• InChI: InChI=1S/C10H16BNO2.ClH/c1-10(2,7-12)8-3-5-9(6-4-8)11(13)14;/h3-6,13-14H,7,12H2,1-2H3;1H
• InChIKey: DMWSIXKMXBGKNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1-amino-2-methylpropan-2-yl)phenyl]boronic acid hydrochloride
• IUPAC Traditional name: 4-(1-amino-2-methylpropan-2-yl)phenylboronic acid hydrochloride
• Synonyms: (4-(1-Amino-2-methylpropan-2-yl)phenyl)boronic acid hydrochloride; 2-Methyl-2-(4-boronophenyl)propylamine hydrochloride; 4-(2-Amino-1,1-dimethylethyl)benzeneboronic acid hydrochloride

Database IDs

• CAS Number: 957120-45-5
• MDL Number: MFCD09800870
• PubChem SID: 162040589
• PubChem CID: 44118605

CALCULATED PROPERTIES

• Acid pKa: 8.68254
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3833617
• LogD (pH = 7.4): -0.038087662
• Log P: 1.0112205
• Molar Refractivity: 52.7016 cm^3
• Polarizability: 22.352543 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%