2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carbonitrile

• ChemBase ID: 291537
• Molecular Formular: C15H17BN2O2
• Molecular Mass: 268.11868
• Monoisotopic Mass: 268.13830819
• SMILES: N#Cc1cccc2c1cc(B1OC(C)(C)C(C)(C)O1)[nH]2
• Canonical SMILES: N#Cc1cccc2c1cc([nH]2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H17BN2O2/c1-14(2)15(3,4)20-16(19-14)13-8-11-10(9-17)6-5-7-12(11)18-13/h5-8,18H,1-4H3
• InChIKey: NQJHPYXWEQOLBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carbonitrile
• IUPAC Traditional name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carbonitrile
• Synonyms: 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carbonitrile

Database IDs

• CAS Number: 1256359-19-9
• MDL Number: MFCD11858395
• PubChem SID: 180677068
• PubChem CID: 53217127

CALCULATED PROPERTIES

• Acid pKa: 12.033392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7594998
• LogD (pH = 7.4): 3.7594912
• Log P: 3.7595
• Molar Refractivity: 71.7745 cm^3
• Polarizability: 31.068298 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%