{4-[1-(methoxycarbonyl)cyclopropyl]phenyl}boronic acid

• ChemBase ID: 289406
• Molecular Formular: C11H13BO4
• Molecular Mass: 220.02952
• Monoisotopic Mass: 220.0906893
• SMILES: O=C(C1(c2ccc(B(O)O)cc2)CC1)OC
• Canonical SMILES: COC(=O)C1(CC1)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C11H13BO4/c1-16-10(13)11(6-7-11)8-2-4-9(5-3-8)12(14)15/h2-5,14-15H,6-7H2,1H3
• InChIKey: HVUPAWWRAWWJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[1-(methoxycarbonyl)cyclopropyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[1-(methoxycarbonyl)cyclopropyl]phenylboronic acid
• Synonyms: (4-(1-(Methoxycarbonyl)cyclopropyl)phenyl)boronic acid

Database IDs

• CAS Number: 1217501-08-0
• MDL Number: MFCD12546570
• PubChem SID: 180674937
• PubChem CID: 46739660

CALCULATED PROPERTIES

• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.749206
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0256567
• LogD (pH = 7.4): 2.0069892
• Log P: 2.0259
• Molar Refractivity: 53.9535 cm^3
• Polarizability: 22.785883 Å^3

PROPERTIES

Product Information

• Purity: 95+%