(9-phenyl-9H-carbazol-2-yl)boronic acid

• ChemBase ID: 180526
• Molecular Formular: C18H14BNO2
• Molecular Mass: 287.12026
• Monoisotopic Mass: 287.11175909
• SMILES: n1(c2cc(ccc2c2ccccc12)B(O)O)c1ccccc1
• Canonical SMILES: OB(c1ccc2c(c1)n(c1ccccc1)c1c2cccc1)O
• InChI: InChI=1S/C18H14BNO2/c21-19(22)13-10-11-16-15-8-4-5-9-17(15)20(18(16)12-13)14-6-2-1-3-7-14/h1-12,21-22H
• InChIKey: XSAOVBUSKVZIBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9-phenyl-9H-carbazol-2-yl)boronic acid
• IUPAC Traditional name: 9-phenylcarbazol-2-ylboronic acid
• Synonyms: (9-phenyl-9H-carbazol-2-yl)boronic acid

Database IDs

• CAS Number: 1001911-63-2
• PubChem SID: 164236436
• PubChem CID: 67286243

CALCULATED PROPERTIES

• Acid pKa: 8.701469
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.3439283
• LogD (pH = 7.4): 4.3231435
• Log P: 4.3442
• Molar Refractivity: 93.0113 cm^3
• Polarizability: 36.750732 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true