ethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate

• ChemBase ID: 232182
• Molecular Formular: C13H12N2O4S
• Molecular Mass: 292.31038
• Monoisotopic Mass: 292.05177787
• SMILES: c1(sc(cc1N)c1cc([N+](=O)[O-])ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(cc1N)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H12N2O4S/c1-2-19-13(16)12-10(14)7-11(20-12)8-4-3-5-9(6-8)15(17)18/h3-7H,2,14H2,1H3
• InChIKey: LLXALUHICJMTIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate
• Synonyms: 3-Amino-5-(3-nitro-phenyl)-thiophene-2-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD04621479
• PubChem SID: 164288092
• PubChem CID: 2393510

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6514018
• LogD (pH = 7.4): 3.6514018
• Log P: 3.6514018
• Molar Refractivity: 76.6672 cm^3
• Polarizability: 29.22938 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 4.25

Product Information

• Purity: 95%