2-benzoyl-4-(methoxymethyl)-6-methylfuro[2,3-b]pyridin-3-amine

• ChemBase ID: 113272
• Molecular Formular: C17H16N2O3
• Molecular Mass: 296.32054
• Monoisotopic Mass: 296.11609238
• SMILES: c1(c(c2c(o1)nc(cc2COC)C)N)C(=O)c1ccccc1
• Canonical SMILES: COCc1cc(C)nc2c1c(N)c(o2)C(=O)c1ccccc1
• InChI: InChI=1S/C17H16N2O3/c1-10-8-12(9-21-2)13-14(18)16(22-17(13)19-10)15(20)11-6-4-3-5-7-11/h3-8H,9,18H2,1-2H3
• InChIKey: HXPUPSQXVXFINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-4-(methoxymethyl)-6-methylfuro[2,3-b]pyridin-3-amine
• IUPAC Traditional name: 2-benzoyl-4-(methoxymethyl)-6-methylfuro[2,3-b]pyridin-3-amine
• Synonyms: [3-Amino-4-(methoxymethyl)-6-methylfuro[2,3-b]pyridin-2-yl](phenyl)methanone

Database IDs

• MDL Number: MFCD01821554
• PubChem SID: 162097871
• PubChem CID: 555883

CALCULATED PROPERTIES

• Acid pKa: 19.655111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.489734
• LogD (pH = 7.4): 2.489734
• Log P: 2.489734
• Molar Refractivity: 84.0068 cm^3
• Polarizability: 32.07282 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.35

Product Information

• Purity: 95+%