N-{imidazo[1,2-a]pyridin-5-yl}-2,2-dimethylpropanamide

• ChemBase ID: 51821
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n12c(NC(=O)C(C)(C)C)cccc1ncc2
• Canonical SMILES: O=C(C(C)(C)C)Nc1cccc2n1ccn2
• InChI: InChI=1S/C12H15N3O/c1-12(2,3)11(16)14-10-6-4-5-9-13-7-8-15(9)10/h4-8H,1-3H3,(H,14,16)
• InChIKey: XEOXYTKPMAYCAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[1,2-a]pyridin-5-yl}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{imidazo[1,2-a]pyridin-5-yl}-2,2-dimethylpropanamide
• Synonyms: N-{imidazo[1,2-a]pyridin-5-yl}-2,2-dimethylpropanamid; N-{Imidazo[1,2-a]pyridin-5-yl}-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD16710271
• PubChem SID: 162056584
• PubChem CID: 51072023

CALCULATED PROPERTIES

• Acid pKa: 13.657136
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.118914
• LogD (pH = 7.4): 1.8410721
• Log P: 1.8860872
• Molar Refractivity: 63.7551 cm^3
• Polarizability: 23.69137 Å^3
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 129 °C; 126-129°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%