ethyl 2-amino-4-(5-methylthiophen-2-yl)thiophene-3-carboxylate

• ChemBase ID: 252505
• Molecular Formular: C12H13NO2S2
• Molecular Mass: 267.36712
• Monoisotopic Mass: 267.03877066
• SMILES: c1(c(c2sc(cc2)C)csc1N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)scc1c1ccc(s1)C
• InChI: InChI=1S/C12H13NO2S2/c1-3-15-12(14)10-8(6-16-11(10)13)9-5-4-7(2)17-9/h4-6H,3,13H2,1-2H3
• InChIKey: OCXFDSDTIGSDOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03028437
• PubChem SID: 164308415
• PubChem CID: 711175

CALCULATED PROPERTIES

• Acid pKa: 17.476562
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.171277
• LogD (pH = 7.4): 4.171277
• Log P: 4.171277
• Molar Refractivity: 70.8804 cm^3
• Polarizability: 27.772377 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 4.645

Safety Information

• 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%