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

• ChemBase ID: 64162
• Molecular Formular: C13H15BFNO4
• Molecular Mass: 279.0719032
• Monoisotopic Mass: 279.10781659
• SMILES: n1(c(cc2c1ccc(c2)F)B(O)O)C(=O)OC(C)(C)C
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C(=O)OC(C)(C)C)B(O)O
• InChI: InChI=1S/C13H15BFNO4/c1-13(2,3)20-12(17)16-10-5-4-9(15)6-8(10)7-11(16)14(18)19/h4-7,18-19H,1-3H3
• InChIKey: TZHYEXHDCFQZGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-5-fluoro-1H-indol-2-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-5-fluoroindol-2-ylboronic acid
• Synonyms: 1-tert-Butoxycarbonyl-5-fluoroindole-2-boronic acid; 1-Boc-5-fluoroindole-2-boronic acid; 1-Boc-5-Fluoro-1H-indole-2-boronic acid; 1-BOC-5-FLUOROINDOLE-2-BORONIC ACID; N-(Boc)-5-fluoroindole-2-boronic acid; 5-Fluoro-1H-indole-2-boronic acid, N-BOC protected 95%; 1-Boc-5-氟吲哚-2-硼酸

Database IDs

• CAS Number: 352359-23-0
• MDL Number: MFCD04114581
• PubChem SID: 162029901
• PubChem CID: 2763292

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.80717
• LogD (pH = 7.4): 2.7465475
• Log P: 2.808
• Molar Refractivity: 65.8592 cm^3
• Polarizability: 28.374876 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.215826

PROPERTIES

Physical Property

• Melting Point: 130-140°C; 130-140°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%