{1-[(tert-butoxy)carbonyl]-5,6-dichloro-1H-indol-2-yl}boronic acid

• ChemBase ID: 66937
• Molecular Formular: C13H14BCl2NO4
• Molecular Mass: 329.97156
• Monoisotopic Mass: 329.03929369
• SMILES: n1(c(cc2cc(c(cc12)Cl)Cl)B(O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OB(c1cc2c(n1C(=O)OC(C)(C)C)cc(c(c2)Cl)Cl)O
• InChI: InChI=1S/C13H14BCl2NO4/c1-13(2,3)21-12(18)17-10-6-9(16)8(15)4-7(10)5-11(17)14(19)20/h4-6,19-20H,1-3H3
• InChIKey: BRRPGLYHNRRPNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-5,6-dichloro-1H-indol-2-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-5,6-dichloroindol-2-ylboronic acid
• Synonyms: 1-Boc-5,6-Dichloro-1H-indole-2-boronic acid

Database IDs

• CAS Number: 1310384-28-1
• MDL Number: MFCD09953518
• PubChem SID: 162032673
• PubChem CID: 45789933

CALCULATED PROPERTIES

• Acid pKa: 8.209156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.703657
• LogD (pH = 7.4): 3.6421611
• Log P: 3.7045
• Molar Refractivity: 75.2524 cm^3
• Polarizability: 32.511475 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%