N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]acetamide

• ChemBase ID: 77972
• Molecular Formular: C13H19BN2O3
• Molecular Mass: 262.11256
• Monoisotopic Mass: 262.14887288
• SMILES: n1cc(ccc1NC(=O)C)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC(=O)Nc1ccc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BN2O3/c1-9(17)16-11-7-6-10(8-15-11)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3,(H,15,16,17)
• InChIKey: YCWPTBAHVWJMEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]acetamide
• IUPAC Traditional name: N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]acetamide
• Synonyms: 2-Acetamidopyridine-5-boronic acid, pinacol ester; N-[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridyl]acetamide; 2-Acetamidopyridine-5-boronic acid pinacol ester; 6-(Acetylamino)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 6-(Acetylamino)pyridine-3-boronic acid, pinacol ester; 6-Acetamidopyridine-3-boronic acid, pinacol ester; N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]acetamide; 2-乙酰氨基吡啶-5-硼酸频哪醇酯

Database IDs

• CAS Number: 904326-87-0
• MDL Number: MFCD08690229
• PubChem SID: 24885786; 162042811
• PubChem CID: 17750202

CALCULATED PROPERTIES

• Acid pKa: 11.918823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6116638
• LogD (pH = 7.4): 2.6125753
• Log P: 2.6126
• Molar Refractivity: 68.7327 cm^3
• Polarizability: 27.991388 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C; 130-134 °C
• Hydrophobicity(logP): 2.02

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C13H19BN2O3

DETAILS

Sigma Aldrich - 683892

Packaging
1 g in glass bottle
250 mg in glass bottle