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

• ChemBase ID: 291469
• Molecular Formular: C14H17BClNO2
• Molecular Mass: 277.55428
• Monoisotopic Mass: 277.10408687
• SMILES: CC1(C)C(C)(C)OB(c2[nH]c3c(c2)cccc3Cl)O1
• Canonical SMILES: Clc1cccc2c1[nH]c(c2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H17BClNO2/c1-13(2)14(3,4)19-15(18-13)11-8-9-6-5-7-10(16)12(9)17-11/h5-8,17H,1-4H3
• InChIKey: GCBQXISUKKDBPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• IUPAC Traditional name: 7-chloro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• Synonyms: 7-Chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

Database IDs

• CAS Number: 936901-92-7
• MDL Number: MFCD16295113
• PubChem SID: 180677000
• PubChem CID: 53217211

CALCULATED PROPERTIES

• Acid pKa: 11.744243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4624996
• LogD (pH = 7.4): 4.462483
• Log P: 4.4625
• Molar Refractivity: 70.8577 cm^3
• Polarizability: 31.09749 Å^3
• Polar Surface Area: 34.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%