[2-({[(tert-butoxy)carbonyl]amino}methyl)-5-fluorophenyl]boronic acid

• ChemBase ID: 94971
• Molecular Formular: C12H17BFNO4
• Molecular Mass: 269.0770832
• Monoisotopic Mass: 269.12346665
• SMILES: Fc1cc(c(cc1)CNC(=O)OC(C)(C)C)B(O)O
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(cc1B(O)O)F
• InChI: InChI=1S/C12H17BFNO4/c1-12(2,3)19-11(16)15-7-8-4-5-9(14)6-10(8)13(17)18/h4-6,17-18H,7H2,1-3H3,(H,15,16)
• InChIKey: LQNCBYFATHDYFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-({[(tert-butoxy)carbonyl]amino}methyl)-5-fluorophenyl]boronic acid
• IUPAC Traditional name: 2-{[(tert-butoxycarbonyl)amino]methyl}-5-fluorophenylboronic acid
• Synonyms: 2-{[(tert-Butoxycarbonyl)amino]methyl}-5-fluorobenzeneboronic acid; 2-(Aminomethyl)-5-fluorobenzeneboronic acid, N-BOC protected; (2-BOC-AMINOMETHYL-5-FLUOROPHENYL)BORONIC ACID; 2-(Boc-aminomethyl)-5-fluorophenylboronic acid; 2-tert-Butoxycarbonylaminomethyl-5-fluorophenylboronic acid; 2-(Boc-aminomethyl)-5-fluorobenzeneboronic acid; 2-(Boc-氨甲基)-5-氟苯硼酸

Database IDs

• CAS Number: 850568-43-3
• MDL Number: MFCD04115639
• PubChem SID: 162081623
• PubChem CID: 2782817

CALCULATED PROPERTIES

• Acid pKa: 8.4942465
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1817625
• LogD (pH = 7.4): 2.1487536
• Log P: 2.1822
• Molar Refractivity: 64.1663 cm^3
• Polarizability: 26.215502 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-102°C; 98-102°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon
• 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: 96%; 98%