{1-[(tert-butoxy)carbonyl]-7-fluoro-1H-indol-2-yl}boronic acid

• ChemBase ID: 64522
• Molecular Formular: C13H15BFNO4
• Molecular Mass: 279.0719032
• Monoisotopic Mass: 279.10781659
• SMILES: n1(c(cc2c1c(F)ccc2)B(O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OB(c1cc2c(n1C(=O)OC(C)(C)C)c(F)ccc2)O
• InChI: InChI=1S/C13H15BFNO4/c1-13(2,3)20-12(17)16-10(14(18)19)7-8-5-4-6-9(15)11(8)16/h4-7,18-19H,1-3H3
• InChIKey: AHFAZIPJGLAFSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-7-fluoro-1H-indol-2-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-7-fluoroindol-2-ylboronic acid
• Synonyms: 1-(tert-Butoxycarbonyl)-7-fluoro-1H-indole-2-boronic acid; 7-Fluoro-1H-indole-2-boronic acid, N-BOC protected; N-(Boc)-7-fluoroindole-2-boronic acid

Database IDs

• CAS Number: 1000068-65-4
• MDL Number: MFCD11109422
• PubChem SID: 162030261
• PubChem CID: 44118246

CALCULATED PROPERTIES

• Log P: 2.808
• Molar Refractivity: 65.8592 cm^3
• Polarizability: 28.380798 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.266752
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8072617
• LogD (pH = 7.4): 2.7529368

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Harmful/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%