[2-amino-4-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol

• ChemBase ID: 301087
• Molecular Formular: C13H19BFNO3
• Molecular Mass: 267.1042632
• Monoisotopic Mass: 267.14420209
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(c(cc1F)N)CO
• Canonical SMILES: OCc1cc(B2OC(C(O2)(C)C)(C)C)c(cc1N)F
• InChI: InChI=1S/C13H19BFNO3/c1-12(2)13(3,4)19-14(18-12)9-5-8(7-17)11(16)6-10(9)15/h5-6,17H,7,16H2,1-4H3
• InChIKey: AWHJUCTYQUMXTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-amino-4-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
• IUPAC Traditional name: [2-amino-4-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
• Synonyms: 4-Amino-2-fluoro-5-methoxyphenylboronic acid pinacol ester; 4-Amino-2-fluoro-5-methoxybenzeneboronic acid pinacol ester

Database IDs

• MDL Number: MFCD22419265

CALCULATED PROPERTIES

• Acid pKa: 14.762566
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4213645
• LogD (pH = 7.4): 2.4213996
• Log P: 2.4214
• Molar Refractivity: 67.4458 cm^3
• Polarizability: 27.281765 Å^3
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%