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

• ChemBase ID: 115208
• Molecular Formular: C13H12BNO2
• Molecular Mass: 225.05088
• Monoisotopic Mass: 225.09610903
• SMILES: n1(c2c(c3c1cccc3)cc(B(O)O)cc2)C
• Canonical SMILES: OB(c1ccc2c(c1)c1ccccc1n2C)O
• InChI: InChI=1S/C13H12BNO2/c1-15-12-5-3-2-4-10(12)11-8-9(14(16)17)6-7-13(11)15/h2-8,16-17H,1H3
• InChIKey: BVTOJARMLGAXGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9-methyl-9H-carbazol-3-yl)boronic acid
• IUPAC Traditional name: 9-methylcarbazol-3-ylboronic acid
• Synonyms: (9-Methyl-9H-carbazol-3-yl)boronic acid

Database IDs

• MDL Number: MFCD09743122
• PubChem SID: 162100411
• PubChem CID: 45496397

CALCULATED PROPERTIES

• Acid pKa: 8.72448
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0820425
• LogD (pH = 7.4): 3.0623057
• Log P: 3.0823
• Molar Refractivity: 62.9144 cm^3
• Polarizability: 28.124578 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.149

Product Information

• Purity: 95+%