ethyl 2-amino-4-(thiophen-2-yl)thiophene-3-carboxylate

• ChemBase ID: 76385
• Molecular Formular: C11H11NO2S2
• Molecular Mass: 253.34054
• Monoisotopic Mass: 253.0231206
• SMILES: s1c(c(c(c1)c1cccs1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1c(N)scc1c1cccs1
• InChI: InChI=1S/C11H11NO2S2/c1-2-14-11(13)9-7(6-16-10(9)12)8-4-3-5-15-8/h3-6H,2,12H2,1H3
• InChIKey: AKFDBWIUWIWHRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(thiophen-2-yl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(thiophen-2-yl)thiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-4-(thien-2-yl)thiophene-3-carboxylate; Ethyl 5'-amino-2,3'-bithiophene-4'-carboxylate; 2-Amino-4-(2-thienyl)thiophene-3-carboxylic acid ethyl ester; Ethyl 2-amino-4-(2-thienyl)thiophene-3-carboxylate; 5'-Amino-[2,3']bithiophenyl-4'-carboxylic acid ethyl ester

Database IDs

• CAS Number: 243669-48-9
• MDL Number: MFCD00115120
• PubChem SID: 162041290
• PubChem CID: 718227

CALCULATED PROPERTIES

• Acid pKa: 17.471878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5254161
• LogD (pH = 7.4): 3.5254161
• Log P: 3.5254161
• Molar Refractivity: 65.8241 cm^3
• Polarizability: 26.016176 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C; 84-87°C; 85-87°C
• Hydrophobicity(logP): 4.146

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 97%