{1-[(tert-butoxy)carbonyl]-4-methyl-1H-indol-2-yl}boronic acid

• ChemBase ID: 64293
• Molecular Formular: C14H18BNO4
• Molecular Mass: 275.10802
• Monoisotopic Mass: 275.13288846
• SMILES: n1(c(cc2c1cccc2C)B(O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OB(c1cc2c(n1C(=O)OC(C)(C)C)cccc2C)O
• InChI: InChI=1S/C14H18BNO4/c1-9-6-5-7-11-10(9)8-12(15(18)19)16(11)13(17)20-14(2,3)4/h5-8,18-19H,1-4H3
• InChIKey: ZJNLBPIVJPNKSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-4-methyl-1H-indol-2-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-4-methylindol-2-ylboronic acid
• Synonyms: 4-Methyl-1H-indole-2-boronic acid, N-BOC protected; (1-(tert-Butoxycarbonyl)-4-methyl-1H-indol-2-yl)boronic acid; N-(tert-Butoxycarbonyl)-4-methylindole-2-boronic acid

Database IDs

• CAS Number: 352359-21-8
• MDL Number: MFCD09265525
• PubChem SID: 162030032
• PubChem CID: 21663788

CALCULATED PROPERTIES

• Acid pKa: 8.276033
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.134977
• LogD (pH = 7.4): 3.0817313
• Log P: 3.1357
• Molar Refractivity: 70.684 cm^3
• Polarizability: 30.460754 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 97+%