(2-methylnaphthalen-1-yl)boronic acid

• ChemBase ID: 243960
• Molecular Formular: C11H11BO2
• Molecular Mass: 186.01484
• Monoisotopic Mass: 186.08520999
• SMILES: c1(B(O)O)c2c(ccc1C)cccc2
• Canonical SMILES: OB(c1c(C)ccc2c1cccc2)O
• InChI: InChI=1S/C11H11BO2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7,13-14H,1H3
• InChIKey: RIZYBSMDFJDHOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylnaphthalen-1-yl)boronic acid
• IUPAC Traditional name: 2-methylnaphthalen-1-ylboronic acid
• Synonyms: (2-methylnaphthalen-1-yl)boronic acid

Database IDs

• MDL Number: MFCD03452758
• PubChem SID: 164299870
• PubChem CID: 11401196

CALCULATED PROPERTIES

• Acid pKa: 8.6716385
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1089091
• LogD (pH = 7.4): 3.0866847
• Log P: 3.1092
• Molar Refractivity: 52.0949 cm^3
• Polarizability: 22.878208 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.268

Product Information

• Purity: 95%