methyl 4-(2,2-dimethylpropanamido)pyridine-3-carboxylate

• ChemBase ID: 297397
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: CC(C)(C)C(=O)Nc1ccncc1C(=O)OC
• Canonical SMILES: COC(=O)c1cnccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C12H16N2O3/c1-12(2,3)11(16)14-9-5-6-13-7-8(9)10(15)17-4/h5-7H,1-4H3,(H,13,14,16)
• InChIKey: ILNZHJXGMNBCSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2,2-dimethylpropanamido)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 4-(2,2-dimethylpropanamido)pyridine-3-carboxylate
• Synonyms: Methyl 4-(pivaloylamino)nicotinate; 4-(2,2,2-Trimethyacetamido)pyridine-3-carboxylic acid methyl ester; Methyl 4-(2,2,2-trimethylacetamido)nicotinate; 4-(2,2,2-三甲基乙酰氨基)烟酸甲酯

Database IDs

• CAS Number: 773134-09-1
• MDL Number: MFCD06204163
• PubChem SID: 180682928
• PubChem CID: 24208788

CALCULATED PROPERTIES

• Acid pKa: 11.925931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4317002
• LogD (pH = 7.4): 2.4460974
• Log P: 2.4462972
• Molar Refractivity: 64.4918 cm^3
• Polarizability: 24.284426 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A