ethyl 2-amino-4-(3-bromophenyl)thiophene-3-carboxylate

• ChemBase ID: 26395
• Molecular Formular: C13H12BrNO2S
• Molecular Mass: 326.20888
• Monoisotopic Mass: 324.97721163
• SMILES: c1(c(csc1N)c1cc(Br)ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)scc1c1cccc(c1)Br
• InChI: InChI=1S/C13H12BrNO2S/c1-2-17-13(16)11-10(7-18-12(11)15)8-4-3-5-9(14)6-8/h3-7H,2,15H2,1H3
• InChIKey: CLDNAOYGOUUWQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(3-bromophenyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(3-bromophenyl)thiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-4-(3-bromophenyl)thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD02090938
• PubChem SID: 160989702
• PubChem CID: 4492167

CALCULATED PROPERTIES

• Acid pKa: 17.59284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5170207
• LogD (pH = 7.4): 4.5170207
• Log P: 4.5170207
• Molar Refractivity: 76.557 cm^3
• Polarizability: 30.094255 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false