[3-(dimethylamino)phenyl]boronic acid hydrochloride

• ChemBase ID: 68627
• Molecular Formular: C8H13BClNO2
• Molecular Mass: 201.45832
• Monoisotopic Mass: 201.07278674
• SMILES: c1(cc(ccc1)N(C)C)B(O)O.Cl
• Canonical SMILES: OB(c1cccc(c1)N(C)C)O.Cl
• InChI: InChI=1S/C8H12BNO2.ClH/c1-10(2)8-5-3-4-7(6-8)9(11)12;/h3-6,11-12H,1-2H3;1H
• InChIKey: QDYZZIRCCVRLBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dimethylamino)phenyl]boronic acid hydrochloride
• IUPAC Traditional name: 3-(dimethylamino)phenylboronic acid hydrochloride
• Synonyms: 3-(N,N-Dimethylamino)phenylboronic acid hydrochloride; 3-DIMETHYLAMINOPHENYLBORONIC ACID HCL

Database IDs

• CAS Number: 1256355-23-3
• MDL Number: MFCD04112542
• PubChem SID: 162034357
• PubChem CID: 44754897

CALCULATED PROPERTIES

• Acid pKa: 8.780237
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8972112
• LogD (pH = 7.4): 1.8864782
• Log P: 1.9042
• Molar Refractivity: 45.0321 cm^3
• Polarizability: 18.353842 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%