[2-(3-methoxyphenyl)cyclopropyl]boronic acid

• ChemBase ID: 800587
• Molecular Formular: C10H13BO3
• Molecular Mass: 192.01942
• Monoisotopic Mass: 192.09577468
• SMILES: B(O)(O)C1C(C1)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)C1CC1B(O)O
• InChI: InChI=1S/C10H13BO3/c1-14-8-4-2-3-7(5-8)9-6-10(9)11(12)13/h2-5,9-10,12-13H,6H2,1H3
• InChIKey: BIJQITOUJYDMAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-methoxyphenyl)cyclopropyl]boronic acid
• IUPAC Traditional name: 2-(3-methoxyphenyl)cyclopropylboronic acid
• Synonyms: TRANS-2-(3-METHOXYPHENYL)CYCLOPROPANEBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.80209
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8636847
• LogD (pH = 7.4): 1.8471192
• Log P: 1.8639
• Molar Refractivity: 48.9189 cm^3
• Polarizability: 20.785788 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%