ethyl 2-amino-5-cyano-4-phenylthiophene-3-carboxylate

• ChemBase ID: 300113
• Molecular Formular: C14H12N2O2S
• Molecular Mass: 272.32228
• Monoisotopic Mass: 272.06194863
• SMILES: Nc1sc(c(c1C(=O)OCC)c1ccccc1)C#N
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1c1ccccc1)C#N
• InChI: InChI=1S/C14H12N2O2S/c1-2-18-14(17)12-11(9-6-4-3-5-7-9)10(8-15)19-13(12)16/h3-7H,2,16H2,1H3
• InChIKey: XVJNEYHTKRGPNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-cyano-4-phenylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-cyano-4-phenylthiophene-3-carboxylate
• Synonyms: 2-Amino-5-cyano-4-phenylthiophene-3-carboxylic acid ethyl ester; Ethyl 2-amino-5-cyano-4-phenylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD22988958

CALCULATED PROPERTIES

• Acid pKa: 16.691984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7368038
• LogD (pH = 7.4): 3.7368038
• Log P: 3.7368038
• Molar Refractivity: 74.4399 cm^3
• Polarizability: 29.18706 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%