4-(dihydroxyboranyl)naphthalene-1-carboxylic acid

• ChemBase ID: 75452
• Molecular Formular: C11H9BO4
• Molecular Mass: 215.99776
• Monoisotopic Mass: 216.05938917
• SMILES: O=C(c1ccc(c2ccccc12)B(O)O)O
• Canonical SMILES: OB(c1ccc(c2c1cccc2)C(=O)O)O
• InChI: InChI=1S/C11H9BO4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6,15-16H,(H,13,14)
• InChIKey: SRYYKYNBMCQCAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dihydroxyboranyl)naphthalene-1-carboxylic acid
• IUPAC Traditional name: 4-(dihydroxyboranyl)naphthalene-1-carboxylic acid
• Synonyms: 4-Borono-1-naphthoic acid; 4-Borononaphthalene-1-carboxylic acid; 4-Carboxynaphthalene-1-boronic acid 97%; 4-CARBOXYNAPHTHALENE-1-BORONIC ACID

Database IDs

• CAS Number: 332398-57-9
• MDL Number: MFCD06203538
• PubChem SID: 162040370
• PubChem CID: 22711863

CALCULATED PROPERTIES

• Acid pKa: 3.1492581
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.17520936
• LogD (pH = 7.4): -1.441154
• Log P: 2.1579
• Molar Refractivity: 54.3099 cm^3
• Polarizability: 23.366255 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-201°C°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%