ethyl 5-amino-4-cyano-2-methylfuran-3-carboxylate

• ChemBase ID: 237152
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: c1(c(c(oc1C)N)C#N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)oc(c1C#N)N
• InChI: InChI=1S/C9H10N2O3/c1-3-13-9(12)7-5(2)14-8(11)6(7)4-10/h3,11H2,1-2H3
• InChIKey: VMLFLMJTRHHRBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-4-cyano-2-methylfuran-3-carboxylate
• IUPAC Traditional name: ethyl 5-amino-4-cyano-2-methylfuran-3-carboxylate
• Synonyms: ethyl 5-amino-4-cyano-2-methyl-3-furoate

Database IDs

• CAS Number: 14476-67-6
• MDL Number: MFCD00159507
• PubChem SID: 164293062
• PubChem CID: 693184

CALCULATED PROPERTIES

• Acid pKa: 16.916714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7897988
• LogD (pH = 7.4): 0.7897988
• Log P: 0.7897988
• Molar Refractivity: 50.1703 cm^3
• Polarizability: 18.298115 Å^3
• Polar Surface Area: 89.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 1.349

Product Information

• Purity: 95%