2-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

• ChemBase ID: 83707
• Molecular Formular: C13H20BNO3
• Molecular Mass: 249.1138
• Monoisotopic Mass: 249.15362391
• SMILES: B1(c2cc(c(cc2)N)OC)OC(C)(C)C(O1)(C)C
• Canonical SMILES: COc1cc(ccc1N)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)9-6-7-10(15)11(8-9)16-5/h6-8H,15H2,1-5H3
• InChIKey: KEMUFKXFCINKAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC Traditional name: 2-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Synonyms: 4-Amino-3-methoxybenzeneboronic acid. pinacol ester; 4-AMINO-3-METHOXYPHENYLBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 461699-81-0
• MDL Number: MFCD06795657
• PubChem SID: 162070824
• PubChem CID: 17750207

CALCULATED PROPERTIES

• Acid pKa: 19.890991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8624246
• LogD (pH = 7.4): 2.8644738
• Log P: 2.8645
• Molar Refractivity: 66.8767 cm^3
• Polarizability: 27.656174 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%