(7-heptylnaphthalen-2-yl)boronic acid

• ChemBase ID: 169883
• Molecular Formular: C17H23BO2
• Molecular Mass: 270.17432
• Monoisotopic Mass: 270.17911038
• SMILES: c1(ccc2c(c1)cc(cc2)B(O)O)CCCCCCC
• Canonical SMILES: CCCCCCCc1ccc2c(c1)cc(cc2)B(O)O
• InChI: InChI=1S/C17H23BO2/c1-2-3-4-5-6-7-14-8-9-15-10-11-17(18(19)20)13-16(15)12-14/h8-13,19-20H,2-7H2,1H3
• InChIKey: QQCUIJYCCPAJEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-heptylnaphthalen-2-yl)boronic acid
• IUPAC Traditional name: 7-heptylnaphthalen-2-ylboronic acid
• Synonyms: (7-Heptyl-2-naphthalenyl)boronic Acid

Database IDs

• CAS Number: 1259317-50-4
• PubChem SID: 162264015
• PubChem CID: 46781687

CALCULATED PROPERTIES

• Acid pKa: 8.704743
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.4867306
• LogD (pH = 7.4): 5.466099
• Log P: 5.487
• Molar Refractivity: 79.7009 cm^3
• Polarizability: 33.957188 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - H285500

A boronic acid derivative.