(5-{[2-(ethylamino)ethyl]carbamoyl}-2-fluorophenyl)boronic acid

• ChemBase ID: 298741
• Molecular Formular: C11H16BFN2O3
• Molecular Mass: 254.0657432
• Monoisotopic Mass: 254.123801
• SMILES: C(C)NCCNC(=O)c1ccc(c(c1)B(O)O)F
• Canonical SMILES: CCNCCNC(=O)c1ccc(c(c1)B(O)O)F
• InChI: InChI=1S/C11H16BFN2O3/c1-2-14-5-6-15-11(16)8-3-4-10(13)9(7-8)12(17)18/h3-4,7,14,17-18H,2,5-6H2,1H3,(H,15,16)
• InChIKey: UBDRCBYERBTPRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{[2-(ethylamino)ethyl]carbamoyl}-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 5-{[2-(ethylamino)ethyl]carbamoyl}-2-fluorophenylboronic acid
• Synonyms: 5-[2-(Ethylamino)ethylcarbamoyl]-2-fluorobenzeneboronic acid; 5-[2-(乙基胺)乙基甲酰胺基]-2-氟苯硼酸

Database IDs

• MDL Number: MFCD20040204
• PubChem SID: 180684272
• PubChem CID: 73995842

CALCULATED PROPERTIES

• Acid pKa: 8.04624
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.7507398
• LogD (pH = 7.4): -1.3301105
• Log P: -0.74228305
• Molar Refractivity: 62.268 cm^3
• Polarizability: 24.976318 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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: 97%