N-{2-formylfuro[3,2-b]pyridin-7-yl}-2,2-dimethylpropanamide

• ChemBase ID: 50651
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1cnc2c(c1NC(=O)C(C)(C)C)oc(c2)C=O
• Canonical SMILES: O=Cc1cc2c(o1)c(ccn2)NC(=O)C(C)(C)C
• InChI: InChI=1S/C13H14N2O3/c1-13(2,3)12(17)15-9-4-5-14-10-6-8(7-16)18-11(9)10/h4-7H,1-3H3,(H,14,15,17)
• InChIKey: XVHKFHXHYNDZBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-formylfuro[3,2-b]pyridin-7-yl}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{2-formylfuro[3,2-b]pyridin-7-yl}-2,2-dimethylpropanamide
• Synonyms: N-(2-Formylfuro[3,2-b]pyridin-7-yl)pivalamide; N-(2-Formylfuro[3,2-b]pyridin-7-yl)pivalamide

Database IDs

• MDL Number: MFCD13563099
• PubChem SID: 162055414
• PubChem CID: 46318201

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 11.550143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9663585
• LogD (pH = 7.4): 1.9702183
• Log P: 1.9702973
• Molar Refractivity: 67.3971 cm^3
• Polarizability: 26.130503 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C13H14N2O3

DETAILS

Sigma Aldrich - ADE001158

Other Notes
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