(9-ethyl-9H-carbazol-3-yl)boronic acid

• ChemBase ID: 115207
• Molecular Formular: C14H14BNO2
• Molecular Mass: 239.07746
• Monoisotopic Mass: 239.11175909
• SMILES: n1(c2c(c3c1cccc3)cc(B(O)O)cc2)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)B(O)O
• InChI: InChI=1S/C14H14BNO2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15(17)18)7-8-14(12)16/h3-9,17-18H,2H2,1H3
• InChIKey: JUBKLYCRFZTXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9-ethyl-9H-carbazol-3-yl)boronic acid
• IUPAC Traditional name: 9-ethylcarbazol-3-ylboronic acid
• Synonyms: (9-Ethyl-9H-carbazol-3-yl)boronic acid

Database IDs

• MDL Number: MFCD09743121
• PubChem SID: 162099987
• PubChem CID: 45382262

CALCULATED PROPERTIES

• Acid pKa: 8.724441
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4245424
• LogD (pH = 7.4): 3.404804
• Log P: 3.4248
• Molar Refractivity: 67.663 cm^3
• Polarizability: 29.971117 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.49

Product Information

• Purity: 95+%