2,4-diethyl 5-amino-3-(bromomethyl)thiophene-2,4-dicarboxylate

• ChemBase ID: 233458
• Molecular Formular: C11H14BrNO4S
• Molecular Mass: 336.20216
• Monoisotopic Mass: 334.98269093
• SMILES: c1(c(c(sc1N)C(=O)OCC)CBr)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(c(c1CBr)C(=O)OCC)N
• InChI: InChI=1S/C11H14BrNO4S/c1-3-16-10(14)7-6(5-12)8(18-9(7)13)11(15)17-4-2/h3-5,13H2,1-2H3
• InChIKey: GICWCMSFGJCNHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diethyl 5-amino-3-(bromomethyl)thiophene-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-diethyl 5-amino-3-(bromomethyl)thiophene-2,4-dicarboxylate
• Synonyms: diethyl 5-amino-3-(bromomethyl)thiophene-2,4-dicarboxylate

Database IDs

• MDL Number: MFCD00590997
• PubChem SID: 164289368
• PubChem CID: 2322966

CALCULATED PROPERTIES

• Acid pKa: 15.808354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3665044
• LogD (pH = 7.4): 3.3665044
• Log P: 3.3665044
• Molar Refractivity: 73.2064 cm^3
• Polarizability: 27.524624 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 3.813

Product Information

• Purity: 95%