[3-(cyclopentyloxy)-4-methoxyphenyl]boronic acid

• ChemBase ID: 91466
• Molecular Formular: C12H17BO4
• Molecular Mass: 236.07198
• Monoisotopic Mass: 236.12198942
• SMILES: O(c1c(cc(cc1)B(O)O)OC1CCCC1)C
• Canonical SMILES: COc1ccc(cc1OC1CCCC1)B(O)O
• InChI: InChI=1S/C12H17BO4/c1-16-11-7-6-9(13(14)15)8-12(11)17-10-4-2-3-5-10/h6-8,10,14-15H,2-5H2,1H3
• InChIKey: PTXMXVNPZGJCAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyclopentyloxy)-4-methoxyphenyl]boronic acid
• IUPAC Traditional name: 3-(cyclopentyloxy)-4-methoxyphenylboronic acid
• Synonyms: 3-(Cyclopentyloxy)-4-methoxybenzeneboronic acid; 3-CYCLOPENTYLOXY-4-METHOXYBENZENEBORONIC ACID

Database IDs

• CAS Number: 159613-21-5
• MDL Number: MFCD04039013
• PubChem SID: 162078165
• PubChem CID: 4197993

CALCULATED PROPERTIES

• Acid pKa: 8.783193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.322975
• LogD (pH = 7.4): 2.3056843
• Log P: 2.3232
• Molar Refractivity: 59.9431 cm^3
• Polarizability: 25.2118 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%