[2-(cyclopentyloxy)-5-methylphenyl]boronic acid

• ChemBase ID: 247571
• Molecular Formular: C12H17BO3
• Molecular Mass: 220.07258
• Monoisotopic Mass: 220.1270748
• SMILES: c1(c(OC2CCCC2)ccc(c1)C)B(O)O
• Canonical SMILES: Cc1ccc(c(c1)B(O)O)OC1CCCC1
• InChI: InChI=1S/C12H17BO3/c1-9-6-7-12(11(8-9)13(14)15)16-10-4-2-3-5-10/h6-8,10,14-15H,2-5H2,1H3
• InChIKey: GGLMKUJEQSKWOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(cyclopentyloxy)-5-methylphenyl]boronic acid
• IUPAC Traditional name: 2-(cyclopentyloxy)-5-methylphenylboronic acid
• Synonyms: [2-(cyclopentyloxy)-5-methylphenyl]boronic acid

Database IDs

• MDL Number: MFCD11103735
• PubChem SID: 164303481
• PubChem CID: 43145346

CALCULATED PROPERTIES

• Acid pKa: 8.429729
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0425925
• LogD (pH = 7.4): 3.0045261
• Log P: 3.0431
• Molar Refractivity: 58.5211 cm^3
• Polarizability: 24.451933 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 3.485

Product Information

• Purity: 95%