N-(furan-2-ylmethyl)-2-(methylamino)acetamide

• ChemBase ID: 35474
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(occc1)CNC(=O)CNC
• Canonical SMILES: CNCC(=O)NCc1ccco1
• InChI: InChI=1S/C8H12N2O2/c1-9-6-8(11)10-5-7-3-2-4-12-7/h2-4,9H,5-6H2,1H3,(H,10,11)
• InChIKey: WTVWBVDUBKUYAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2-(methylamino)acetamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2-(methylamino)acetamide
• Synonyms: N-(2-Furylmethyl)-2-(methylamino)acetamide

Database IDs

• MDL Number: MFCD06363478
• PubChem SID: 160998781
• PubChem CID: 2554540

CALCULATED PROPERTIES

• Acid pKa: 13.020194
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.4843483
• LogD (pH = 7.4): -1.9276284
• Log P: -0.5134419
• Molar Refractivity: 44.5004 cm^3
• Polarizability: 17.310833 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): -0.207

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%