[6-hydroxy-5-(oxan-2-yl)naphthalen-2-yl]boronic acid

• ChemBase ID: 292178
• Molecular Formular: C15H17BO4
• Molecular Mass: 272.10408
• Monoisotopic Mass: 272.12198942
• SMILES: Oc1c(C2CCCCO2)c2ccc(B(O)O)cc2cc1
• Canonical SMILES: Oc1ccc2c(c1C1CCCCO1)ccc(c2)B(O)O
• InChI: InChI=1S/C15H17BO4/c17-13-7-4-10-9-11(16(18)19)5-6-12(10)15(13)14-3-1-2-8-20-14/h4-7,9,14,17-19H,1-3,8H2
• InChIKey: KQWMQSDRQNNXEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-hydroxy-5-(oxan-2-yl)naphthalen-2-yl]boronic acid
• IUPAC Traditional name: 6-hydroxy-5-(oxan-2-yl)naphthalen-2-ylboronic acid
• Synonyms: (6-Hydroxy-5-(tetrahydro-2H-pyran-2-yl)naphthalen-2-yl)boronic acid

Database IDs

• CAS Number: 1150114-57-0
• MDL Number: MFCD11855850
• PubChem SID: 180677709
• PubChem CID: 46739412

CALCULATED PROPERTIES

• Acid pKa: 8.462753
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.892629
• LogD (pH = 7.4): 2.8564794
• Log P: 2.8931
• Molar Refractivity: 72.4139 cm^3
• Polarizability: 30.812452 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%