3-amino-N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide

• ChemBase ID: 65835
• Molecular Formular: C15H23BN2O3
• Molecular Mass: 290.16572
• Monoisotopic Mass: 290.18017301
• SMILES: B1(c2cc(ccc2)NC(=O)CCN)OC(C(O1)(C)C)(C)C
• Canonical SMILES: NCCC(=O)Nc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H23BN2O3/c1-14(2)15(3,4)21-16(20-14)11-6-5-7-12(10-11)18-13(19)8-9-17/h5-7,10H,8-9,17H2,1-4H3,(H,18,19)
• InChIKey: FFFJGJJJTJDQPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
• IUPAC Traditional name: 3-amino-N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
• Synonyms: 3-Amino-N-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)propanamide

Database IDs

• MDL Number: MFCD21648242
• PubChem SID: 162031574
• PubChem CID: 71299193

CALCULATED PROPERTIES

• Acid pKa: 13.895262
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7204285
• LogD (pH = 7.4): 0.7802762
• Log P: 2.5041
• Molar Refractivity: 78.6352 cm^3
• Polarizability: 32.24503 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%