ethyl 2-amino-4-(5-methylfuran-2-yl)thiophene-3-carboxylate

• ChemBase ID: 113482
• Molecular Formular: C12H13NO3S
• Molecular Mass: 251.30152
• Monoisotopic Mass: 251.06161428
• SMILES: c1(c(c2oc(cc2)C)csc1N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)scc1c1ccc(o1)C
• InChI: InChI=1S/C12H13NO3S/c1-3-15-12(14)10-8(6-17-11(10)13)9-5-4-7(2)16-9/h4-6H,3,13H2,1-2H3
• InChIKey: BGFHMNNBBDLFDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-4-(5-methyl-2-furyl)thiophene-3-carboxylate; 2-Amino-4-(5-methyl-furan-2-yl)-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD02654898
• PubChem SID: 162098005
• PubChem CID: 706051

CALCULATED PROPERTIES

• Acid pKa: 17.367792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.008076
• LogD (pH = 7.4): 3.008076
• Log P: 3.008076
• Molar Refractivity: 66.4748 cm^3
• Polarizability: 25.995531 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Partition Coefficient: 1.574
• Hydrophobicity(logP): 4.165

Product Information

• Purity: 95%; 95+%