[4-(dimethylamino)naphthalen-1-yl]boronic acid

• ChemBase ID: 812577
• Molecular Formular: C12H14BNO2
• Molecular Mass: 215.05606
• Monoisotopic Mass: 215.11175909
• SMILES: B(O)(O)c1c2ccccc2c(cc1)N(C)C
• Canonical SMILES: OB(c1ccc(c2c1cccc2)N(C)C)O
• InChI: InChI=1S/C12H14BNO2/c1-14(2)12-8-7-11(13(15)16)9-5-3-4-6-10(9)12/h3-8,15-16H,1-2H3
• InChIKey: VARHCYCAOVDXOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(dimethylamino)naphthalen-1-yl]boronic acid
• IUPAC Traditional name: 4-(dimethylamino)naphthalen-1-ylboronic acid
• Synonyms: 4-DIMETHYLAMINONAPHTHALENE-1-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.939405
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9005327
• LogD (pH = 7.4): 2.894026
• Log P: 2.9064
• Molar Refractivity: 61.4823 cm^3
• Polarizability: 25.911266 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%