1-[4-(dihydroxyboranyl)phenyl]cyclopropane-1-carboxylic acid

• ChemBase ID: 290336
• Molecular Formular: C10H11BO4
• Molecular Mass: 206.00294
• Monoisotopic Mass: 206.07503923
• SMILES: O=C(C1(c2ccc(B(O)O)cc2)CC1)O
• Canonical SMILES: OC(=O)C1(CC1)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C10H11BO4/c12-9(13)10(5-6-10)7-1-3-8(4-2-7)11(14)15/h1-4,14-15H,5-6H2,(H,12,13)
• InChIKey: PUBSPRJVEBBDPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dihydroxyboranyl)phenyl]cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-[4-(dihydroxyboranyl)phenyl]cyclopropane-1-carboxylic acid
• Synonyms: 1-(4-Boronophenyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 1159489-46-9
• MDL Number: MFCD09037835
• PubChem SID: 180675867
• PubChem CID: 46739666

CALCULATED PROPERTIES

• Acid pKa: 3.6139944
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.109253
• LogD (pH = 7.4): -1.4539863
• Log P: 1.9942
• Molar Refractivity: 49.1844 cm^3
• Polarizability: 20.704874 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%