4-acetyl-2-amino-5-methylfuran-3-carbonitrile

• ChemBase ID: 55999
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: c1(c(c(oc1N)C)C(=O)C)C#N
• Canonical SMILES: N#Cc1c(N)oc(c1C(=O)C)C
• InChI: InChI=1S/C8H8N2O2/c1-4(11)7-5(2)12-8(10)6(7)3-9/h10H2,1-2H3
• InChIKey: GQPUBWAPTSHCLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-2-amino-5-methylfuran-3-carbonitrile
• IUPAC Traditional name: 4-acetyl-2-amino-5-methylfuran-3-carbonitrile
• Synonyms: 4-Acetyl-2-amino-5-methyl-3-furonitrile

Database IDs

• CAS Number: 108129-35-7
• MDL Number: MFCD06618375
• PubChem SID: 162060762
• PubChem CID: 4404986

CALCULATED PROPERTIES

• Acid pKa: 14.845864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.012838581
• LogD (pH = 7.4): -0.012838595
• Log P: -0.012838579
• Molar Refractivity: 43.7992 cm^3
• Polarizability: 15.733474 Å^3
• Polar Surface Area: 80.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Hydrophobicity(logP): 0.343

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%