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

• ChemBase ID: 36797
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: C(c1ccco1)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)NCc1ccco1
• InChI: InChI=1S/C8H8N2O2/c9-4-3-8(11)10-6-7-2-1-5-12-7/h1-2,5H,3,6H2,(H,10,11)
• InChIKey: NICPABBXIAAASM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(furan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(furan-2-ylmethyl)acetamide
• Synonyms: 2-Cyano-N-(2-furylmethyl)acetamide; 2-Cyano-N-furan-2-ylmethyl-acetamide

Database IDs

• CAS Number: 59749-85-8
• MDL Number: MFCD00121375
• PubChem SID: 161000104
• PubChem CID: 304848

CALCULATED PROPERTIES

• Acid pKa: 7.065418
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.08207668
• LogD (pH = 7.4): -0.47911918
• Log P: -0.07171519
• Molar Refractivity: 41.6895 cm^3
• Polarizability: 15.669358 Å^3
• Polar Surface Area: 66.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): -0.365

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%