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

• ChemBase ID: 810324
• Molecular Formular: C10H10B2O4
• Molecular Mass: 215.806
• Monoisotopic Mass: 216.0765196
• SMILES: c1cc2c(cc1)c(ccc2B(O)O)B(O)O
• Canonical SMILES: OB(c1ccc(c2c1cccc2)B(O)O)O
• InChI: InChI=1S/C10H10B2O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6,13-16H
• InChIKey: UQQNPIILEFDCRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(dihydroxyboranyl)naphthalen-1-yl]boronic acid
• IUPAC Traditional name: 4-(dihydroxyboranyl)naphthalen-1-ylboronic acid
• Synonyms: NAPHTHALENE-1,4-DIBORONIC ACID

Database IDs

• CAS Number: 22871-75-6

CALCULATED PROPERTIES

• Acid pKa: 8.08488
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.2340777
• LogD (pH = 7.4): 2.1518521
• Log P: 2.2352
• Molar Refractivity: 51.5992 cm^3
• Polarizability: 24.259085 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%