ethyl 6-amino-5-cyano-4-(furan-2-yl)-2-methyl-4H-pyran-3-carboxylate

• ChemBase ID: 250373
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: C1(=C(OC(=C(C1c1occc1)C#N)N)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)OC(=C(C1c1ccco1)C#N)N
• InChI: InChI=1S/C14H14N2O4/c1-3-18-14(17)11-8(2)20-13(16)9(7-15)12(11)10-5-4-6-19-10/h4-6,12H,3,16H2,1-2H3
• InChIKey: ONXZBQSHSGQIFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-amino-5-cyano-4-(furan-2-yl)-2-methyl-4H-pyran-3-carboxylate
• IUPAC Traditional name: ethyl 6-amino-5-cyano-4-(furan-2-yl)-2-methyl-4H-pyran-3-carboxylate
• Synonyms: ethyl 6-amino-5-cyano-4-(2-furyl)-2-methyl-4H-pyran-3-carboxylate

Database IDs

• CAS Number: 72568-56-0
• MDL Number: MFCD00422178
• PubChem SID: 164306283
• PubChem CID: 3130156

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.94581103
• LogD (pH = 7.4): 0.94598603
• Log P: 0.9459883
• Molar Refractivity: 81.7027 cm^3
• Polarizability: 26.899261 Å^3
• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 1.43

Product Information

• Purity: 95%