6-chloro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

• ChemBase ID: 291468
• Molecular Formular: C14H17BClNO2
• Molecular Mass: 277.55428
• Monoisotopic Mass: 277.10408687
• SMILES: CC1(C)C(C)(C)OB(c2[nH]c3c(c2)ccc(c3)Cl)O1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(c2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H17BClNO2/c1-13(2)14(3,4)19-15(18-13)12-7-9-5-6-10(16)8-11(9)17-12/h5-8,17H,1-4H3
• InChIKey: WYCUFMHCRJWJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• IUPAC Traditional name: 6-chloro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• Synonyms: 6-Chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

Database IDs

• CAS Number: 912331-84-1
• MDL Number: MFCD16295112
• PubChem SID: 180676999
• PubChem CID: 53217210

CALCULATED PROPERTIES

• Acid pKa: 12.459583
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4625
• LogD (pH = 7.4): 4.4624968
• Log P: 4.4625
• Molar Refractivity: 70.8577 cm^3
• Polarizability: 31.079723 Å^3
• Polar Surface Area: 34.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%