(7-butylnaphthalen-2-yl)boronic acid

• ChemBase ID: 163459
• Molecular Formular: C14H17BO2
• Molecular Mass: 228.09458
• Monoisotopic Mass: 228.13216018
• SMILES: c1(ccc2c(c1)cc(cc2)B(O)O)CCCC
• Canonical SMILES: CCCCc1ccc2c(c1)cc(cc2)B(O)O
• InChI: InChI=1S/C14H17BO2/c1-2-3-4-11-5-6-12-7-8-14(15(16)17)10-13(12)9-11/h5-10,16-17H,2-4H2,1H3
• InChIKey: OXADVUJCDBJIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1310384-80-5
• PubChem SID: 162257594
• PubChem CID: 46780951

CALCULATED PROPERTIES

• Acid pKa: 8.704743
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.2978306
• LogD (pH = 7.4): 4.277199
• Log P: 4.2981
• Molar Refractivity: 65.8979 cm^3
• Polarizability: 28.416151 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B693350

A boronic acid derivative.