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

• ChemBase ID: 15487
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: c1(NC(=O)C(C)(C)C)c(C(=O)O)cccn1
• Canonical SMILES: O=C(C(C)(C)C)Nc1ncccc1C(=O)O
• InChI: InChI=1S/C11H14N2O3/c1-11(2,3)10(16)13-8-7(9(14)15)5-4-6-12-8/h4-6H,1-3H3,(H,14,15)(H,12,13,16)
• InChIKey: KXLOGMIKCNUSNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylpropanamido)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(2,2-dimethylpropanamido)pyridine-3-carboxylic acid
• Synonyms: 2-(Pivaloylamino)nicotinic acid; 2-(2,2,2-Trimethylacetamido)pyridine-3-carboxylic acid; 2-(2,2,2-Trimethylacetamido)nicotinic acid; 2-(2,2-Dimethyl-propionylamino)-nicotinic acid; 2-(2,2-Dimethyl-propionylamino)-nicotinic acid; 2-[(2,2-dimethylpropanoyl)amino]nicotinic acid; 2-(特戊酰氨基)烟酸

Database IDs

• CAS Number: 125867-25-6
• MDL Number: MFCD03659710
• PubChem SID: 160978794
• PubChem CID: 2779758

CALCULATED PROPERTIES

• Acid pKa: 4.0077534
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1180531
• LogD (pH = 7.4): -0.50181776
• Log P: 2.4981148
• Molar Refractivity: 60.0362 cm^3
• Polarizability: 22.212683 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235.2-236.7°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): C11H14N2O3

DETAILS

Sigma Aldrich - ADE000266

Other Notes
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