N-[2-(hydroxymethyl)furo[3,2-b]pyridin-7-yl]-2,2-dimethylpropanamide

• ChemBase ID: 44948
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: c1cnc2c(c1NC(=O)C(C)(C)C)oc(c2)CO
• Canonical SMILES: OCc1cc2c(o1)c(ccn2)NC(=O)C(C)(C)C
• InChI: InChI=1S/C13H16N2O3/c1-13(2,3)12(17)15-9-4-5-14-10-6-8(7-16)18-11(9)10/h4-6,16H,7H2,1-3H3,(H,14,15,17)
• InChIKey: UYVCCXURFQYPHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(hydroxymethyl)furo[3,2-b]pyridin-7-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[2-(hydroxymethyl)furo[3,2-b]pyridin-7-yl]-2,2-dimethylpropanamide
• Synonyms: N-(2-(Hydroxymethyl)furo[3,2-b]pyridin-7-yl)pivalamide; N-(2-(Hydroxymethyl)furo[3,2-b]pyridin-7-yl)-pivalamide; N-(2-(Hydroxymethyl)furo[3,2-b]pyridin-7-yl)pivalamide

Database IDs

• CAS Number: 1171920-26-5
• MDL Number: MFCD12401657
• PubChem SID: 162049711
• PubChem CID: 46737913

CALCULATED PROPERTIES

• Acid pKa: 11.56785
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4839907
• LogD (pH = 7.4): 1.4903353
• Log P: 1.4904453
• Molar Refractivity: 67.629 cm^3
• Polarizability: 26.681234 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C13H16N2O3

DETAILS

Sigma Aldrich - ADE001150

Other Notes
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