methyl 5-amino-4-nitrothiophene-2-carboxylate

• ChemBase ID: 797925
• Molecular Formular: C6H6N2O4S
• Molecular Mass: 202.18784
• Monoisotopic Mass: 202.00482768
• SMILES: s1c(cc(c1N)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)c1sc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C6H6N2O4S/c1-12-6(9)4-2-3(8(10)11)5(7)13-4/h2H,7H2,1H3
• InChIKey: QNZKSILGWVCZJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-4-nitrothiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-amino-4-nitrothiophene-2-carboxylate
• Synonyms: methyl 5-amino-4-nitrothiophene-2-carboxylate

Database IDs

• CAS Number: 106850-17-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8166584
• LogD (pH = 7.4): 1.8166581
• Log P: 1.8166584
• Molar Refractivity: 45.154 cm^3
• Polarizability: 16.73273 Å^3
• Polar Surface Area: 95.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.785669

PROPERTIES

Product Information

• Purity: 97%