2,2-dimethyl-N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]propanamide

• ChemBase ID: 15484
• Molecular Formular: C16H25BN2O3
• Molecular Mass: 304.1923
• Monoisotopic Mass: 304.19582307
• SMILES: c1cnc(c(c1)B1OC(C(O1)(C)C)(C)C)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ncccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H25BN2O3/c1-14(2,3)13(20)19-12-11(9-8-10-18-12)17-21-15(4,5)16(6,7)22-17/h8-10H,1-7H3,(H,18,19,20)
• InChIKey: JTGWGXPOGSUYCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]propanamide
• Synonyms: 2,2-Dimethyl-N-[3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-yl]-propionamide; 2,2-Dimethyl-N-[3-(4,4,5,5-tetramethyl-[1,3,2]-dioxaborolan-2-yl)-pyridin-2-yl]-propionamide; N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]pivalamide; 2-(2,2,2-Trimethylacetamido)pyridine-3-boronic acid pinacol ester; 2,2-Dimethyl-N-[3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-yl]-propionamide; 2-(2,2,2-TRIMETHYLACETAMIDO)PYRIDINE-3-BORONIC ACID PINACOL ESTER; 2-(特戊酰氨基)吡啶-3-硼酸频哪醇酯

Database IDs

• CAS Number: 532391-30-3
• MDL Number: MFCD06658997
• PubChem SID: 160978791
• PubChem CID: 17750164

CALCULATED PROPERTIES

• Acid pKa: 11.680728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.46707
• LogD (pH = 7.4): 4.468262
• Log P: 4.4683
• Molar Refractivity: 82.4351 cm^3
• Polarizability: 33.51106 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155.0-155.2°C; 155°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 97%; 98%
• Empirical Formula (Hill Notation): C16H25BN2O3

DETAILS

Sigma Aldrich - ADE000257

Other Notes
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