4-(2,2-dimethylpropanamido)pyridine-3-carboxylic acid

• ChemBase ID: 83155
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: N(c1c(cncc1)C(=O)O)C(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccncc1C(=O)O
• InChI: InChI=1S/C11H14N2O3/c1-11(2,3)10(16)13-8-4-5-12-6-7(8)9(14)15/h4-6H,1-3H3,(H,14,15)(H,12,13,16)
• InChIKey: UHGXHDOYHCDENE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-dimethylpropanamido)pyridine-3-carboxylic acid
• IUPAC Traditional name: 4-(2,2-dimethylpropanamido)pyridine-3-carboxylic acid
• Synonyms: 4-(Pivaloylamino)nicotinic acid; 4-(2,2,2-Trimethylacetamido)pyridine-3-carboxylic acid; 4-(2,2,2-Trimethylacetamido)nicotinic acid; 4-[(2,2-dimethylpropanoyl)amino]nicotinic acid; 4-(2,2,2-三甲基乙酰氨基)烟酸

Database IDs

• CAS Number: 125867-31-4
• MDL Number: MFCD03407344
• PubChem SID: 162070274
• PubChem CID: 2779729

CALCULATED PROPERTIES

• Acid pKa: 2.1823568
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7978372
• LogD (pH = 7.4): -0.5519395
• Log P: 0.95727
• Molar Refractivity: 59.7227 cm^3
• Polarizability: 22.208666 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• 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

Product Information

• Purity: 97%