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

• ChemBase ID: 50663
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c1cc(c2c(n1)cc(o2)C#N)NC(=O)C(C)(C)C
• Canonical SMILES: N#Cc1cc2c(o1)c(ccn2)NC(=O)C(C)(C)C
• InChI: InChI=1S/C13H13N3O2/c1-13(2,3)12(17)16-9-4-5-15-10-6-8(7-14)18-11(9)10/h4-6H,1-3H3,(H,15,16,17)
• InChIKey: IHPVDBFKYPBQHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1203499-39-1
• MDL Number: MFCD13563104
• PubChem SID: 162055426
• PubChem CID: 46318208

CALCULATED PROPERTIES

• Acid pKa: 11.541615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1136563
• LogD (pH = 7.4): 2.1138585
• Log P: 2.1138911
• Molar Refractivity: 66.5347 cm^3
• Polarizability: 26.06281 Å^3
• Polar Surface Area: 78.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C13H13N3O2

DETAILS

Sigma Aldrich - ADE001203

Other Notes
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