3-methylfuran-2-carboxamide

• ChemBase ID: 267826
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: c1(C(=O)N)c(cco1)C
• Canonical SMILES: NC(=O)c1occc1C
• InChI: InChI=1S/C6H7NO2/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H2,7,8)
• InChIKey: RDQSAEZUEUFCFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylfuran-2-carboxamide
• IUPAC Traditional name: 3-methylfuran-2-carboxamide
• Synonyms: 3-methylfuran-2-carboxamide

Database IDs

• MDL Number: MFCD11643939
• PubChem SID: 164323736
• PubChem CID: 10725345

CALCULATED PROPERTIES

• Acid pKa: 14.094633
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.39755413
• LogD (pH = 7.4): 0.39755422
• Log P: 0.39755413
• Molar Refractivity: 32.5685 cm^3
• Polarizability: 11.854487 Å^3
• Polar Surface Area: 56.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.01

Product Information

• Purity: 95%