ethyl 2-amino-5-nitrothiophene-3-carboxylate

• ChemBase ID: 74526
• Molecular Formular: C7H8N2O4S
• Molecular Mass: 216.21442
• Monoisotopic Mass: 216.02047775
• SMILES: [N+](=O)(c1cc(c(s1)N)C(=O)OCC)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(c(s1)N)C(=O)OCC
• InChI: InChI=1S/C7H8N2O4S/c1-2-13-7(10)4-3-5(9(11)12)14-6(4)8/h3H,2,8H2,1H3
• InChIKey: UXDKVBJDZDRIKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-nitrothiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-nitrothiophene-3-carboxylate
• Synonyms: 2-Amino-3-ethoxycarbonyl-5-nitrothiophene; Ethyl 2-amino-5-nitrothiophene-3-carboxylate; 2-Amino-5-nitro-thiophene-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 42783-04-0
• MDL Number: MFCD01566377
• PubChem SID: 162039445
• PubChem CID: 2737608

CALCULATED PROPERTIES

• Acid pKa: 15.20316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.207023
• LogD (pH = 7.4): 2.207023
• Log P: 2.207023
• Molar Refractivity: 50.2826 cm^3
• Polarizability: 18.537977 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.473

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%