5-(dihydroxyboranyl)naphthalene-1-carboxylic acid

• ChemBase ID: 798129
• Molecular Formular: C11H9BO4
• Molecular Mass: 215.99776
• Monoisotopic Mass: 216.05938917
• SMILES: c1cc2c(c(c1)B(O)O)cccc2C(=O)O
• Canonical SMILES: OB(c1cccc2c1cccc2C(=O)O)O
• InChI: InChI=1S/C11H9BO4/c13-11(14)9-5-1-4-8-7(9)3-2-6-10(8)12(15)16/h1-6,15-16H,(H,13,14)
• InChIKey: NBMJISAJLZTPOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dihydroxyboranyl)naphthalene-1-carboxylic acid
• IUPAC Traditional name: 5-(dihydroxyboranyl)naphthalene-1-carboxylic acid
• Synonyms: 5-borono-1-Naphthalenecarboxylic acid

Database IDs

• CAS Number: 216060-11-6

CALCULATED PROPERTIES

• Acid pKa: 3.6304245
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.28881884
• LogD (pH = 7.4): -1.2902639
• Log P: 2.1579
• Molar Refractivity: 54.3099 cm^3
• Polarizability: 23.365177 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%