(3-hydroxynaphthalen-2-yl)boronic acid

• ChemBase ID: 291629
• Molecular Formular: C10H9BO3
• Molecular Mass: 187.98766
• Monoisotopic Mass: 188.06447455
• SMILES: Oc1c(B(O)O)cc2ccccc2c1
• Canonical SMILES: OB(c1cc2ccccc2cc1O)O
• InChI: InChI=1S/C10H9BO3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12-14H
• InChIKey: PREHQRCCCIFBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-hydroxynaphthalen-2-yl)boronic acid
• IUPAC Traditional name: 3-hydroxynaphthalen-2-ylboronic acid
• Synonyms: (3-Hydroxynaphthalen-2-yl)boronic acid

Database IDs

• CAS Number: 849404-37-1
• MDL Number: MFCD18417836
• PubChem SID: 180677160
• PubChem CID: 53216437

CALCULATED PROPERTIES

• Acid pKa: 8.369458
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.357017
• LogD (pH = 7.4): 2.3135185
• Log P: 2.3576
• Molar Refractivity: 49.0346 cm^3
• Polarizability: 21.661928 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%