N-methyl-5-[(methylamino)methyl]furan-2-carboxamide

• ChemBase ID: 270535
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(oc(cc1)CNC)C(=O)NC
• Canonical SMILES: CNCc1ccc(o1)C(=O)NC
• InChI: InChI=1S/C8H12N2O2/c1-9-5-6-3-4-7(12-6)8(11)10-2/h3-4,9H,5H2,1-2H3,(H,10,11)
• InChIKey: NMODYIFATKWVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[(methylamino)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-methyl-5-[(methylamino)methyl]furan-2-carboxamide
• Synonyms: N-methyl-5-[(methylamino)methyl]furan-2-carboxamide

Database IDs

• MDL Number: MFCD06803219
• PubChem SID: 164326445
• PubChem CID: 50989062

CALCULATED PROPERTIES

• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.807669
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7620752
• LogD (pH = 7.4): -1.0366521
• Log P: -0.41384122
• Molar Refractivity: 45.5495 cm^3
• Polarizability: 17.107695 Å^3

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): -0.595

Product Information

• Purity: 95%