ethyl 3-aminothiophene-2-carboxylate

• ChemBase ID: 804420
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: s1c(c(cc1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sccc1N
• InChI: InChI=1S/C7H9NO2S/c1-2-10-7(9)6-5(8)3-4-11-6/h3-4H,2,8H2,1H3
• InChIKey: VSRVNHPIXCUMIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-aminothiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-aminothiophene-2-carboxylate
• Synonyms: ETHYL 3-AMINOTHIOPHENE-2-CARBOXYLATE

Database IDs

• CAS Number: 22288-78-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.067486
• LogD (pH = 7.4): 2.067486
• Log P: 2.067486
• Molar Refractivity: 44.4222 cm^3
• Polarizability: 16.44357 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%