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

• ChemBase ID: 81797
• Molecular Formular: C11H11NO3S
• Molecular Mass: 237.27494
• Monoisotopic Mass: 237.04596422
• SMILES: s1c(c(c(c1)c1ccco1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1c(N)scc1c1ccco1
• InChI: InChI=1S/C11H11NO3S/c1-2-14-11(13)9-7(6-16-10(9)12)8-4-3-5-15-8/h3-6H,2,12H2,1H3
• InChIKey: JMLBJOYPNPOBKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(furan-2-yl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(furan-2-yl)thiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-4-(fur-2-yl)thiophene-3-carboxylate; 2-Amino-4-(2-furanyl)thiophene-3-carboxylic acid ethyl ester; Ethyl 2-amino-4-(2-furyl)thiophene-3-carboxylate

Database IDs

• CAS Number: 256506-99-7
• MDL Number: MFCD00126394
• PubChem SID: 162068916
• PubChem CID: 736628

CALCULATED PROPERTIES

• Acid pKa: 17.362158
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8085146
• LogD (pH = 7.4): 2.8085146
• Log P: 2.8085146
• Molar Refractivity: 61.3251 cm^3
• Polarizability: 24.236477 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• 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: 97%