[5-(tert-butylcarbamoyl)pyridin-3-yl]boronic acid

• ChemBase ID: 87715
• Molecular Formular: C10H15BN2O3
• Molecular Mass: 222.0487
• Monoisotopic Mass: 222.11757275
• SMILES: n1cc(cc(c1)C(=O)NC(C)(C)C)B(O)O
• Canonical SMILES: O=C(c1cncc(c1)B(O)O)NC(C)(C)C
• InChI: InChI=1S/C10H15BN2O3/c1-10(2,3)13-9(14)7-4-8(11(15)16)6-12-5-7/h4-6,15-16H,1-3H3,(H,13,14)
• InChIKey: FOJHBAIYLMKAIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(tert-butylcarbamoyl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 5-(tert-butylcarbamoyl)pyridin-3-ylboronic acid
• Synonyms: 5-Borono-N-(tert-butyl)nicotinamide; 5-Borono-N-(tert-butyl)pyridine-3-carboxamide; 5-(tert-Butylcarbamoyl)pyridine-3-boronic acid 98%; (5-(tert-Butylcarbamoyl)pyridin-3-yl)boronic acid; 3-tert-Butyl 5-borononicotinamide; 5-(tert-Butylcarbamoyl)pyridine-3-boronic acid; 5-(叔丁基氨甲酰基)吡啶-3-硼酸

Database IDs

• CAS Number: 913835-99-1
• MDL Number: MFCD08689533
• PubChem SID: 162074755
• PubChem CID: 44119356

CALCULATED PROPERTIES

• Acid pKa: 8.240656
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.058197603
• LogD (pH = 7.4): 0.0010344621
• Log P: 0.0593
• Molar Refractivity: 56.2273 cm^3
• Polarizability: 22.859097 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-250°C; 245-250°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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: 98%