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

• ChemBase ID: 64521
• Molecular Formular: C13H15BFNO4
• Molecular Mass: 279.0719032
• Monoisotopic Mass: 279.10781659
• SMILES: n1(c(cc2c1cc(cc2)F)B(O)O)C(=O)OC(C)(C)C
• Canonical SMILES: Fc1ccc2c(c1)n(C(=O)OC(C)(C)C)c(c2)B(O)O
• InChI: InChI=1S/C13H15BFNO4/c1-13(2,3)20-12(17)16-10-7-9(15)5-4-8(10)6-11(16)14(18)19/h4-7,18-19H,1-3H3
• InChIKey: GARRUKBUEWVRCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-6-fluoro-1H-indol-2-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-6-fluoroindol-2-ylboronic acid
• Synonyms: 1-Boc-6-Fluoro-1H-indole-2-boronic acid; N-(Boc)-6-fluoroindole-2-boronic acid

Database IDs

• CAS Number: 1000068-26-7
• MDL Number: MFCD09953519
• PubChem SID: 162030260
• PubChem CID: 44118244

CALCULATED PROPERTIES

• Acid pKa: 8.213531
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8071654
• LogD (pH = 7.4): 2.746244
• Log P: 2.808
• Molar Refractivity: 65.8592 cm^3
• Polarizability: 28.37446 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: 97%; 98%