methyl 5-bromo-2-acetamidothiophene-3-carboxylate

• ChemBase ID: 43333
• Molecular Formular: C8H8BrNO3S
• Molecular Mass: 278.12302
• Monoisotopic Mass: 276.94082612
• SMILES: c1(c(cc(s1)Br)C(=O)OC)NC(=O)C
• Canonical SMILES: COC(=O)c1cc(sc1NC(=O)C)Br
• InChI: InChI=1S/C8H8BrNO3S/c1-4(11)10-7-5(8(12)13-2)3-6(9)14-7/h3H,1-2H3,(H,10,11)
• InChIKey: UEIOMPLHLUUVMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-acetamidothiophene-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-2-acetamidothiophene-3-carboxylate
• Synonyms: Methyl 2-(acetylamino)-5-bromo-3-thiophenecarboxylate

Database IDs

• MDL Number: MFCD06408953
• PubChem SID: 162048096
• PubChem CID: 18526478

CALCULATED PROPERTIES

• Acid pKa: 10.167879
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7456107
• LogD (pH = 7.4): 2.744916
• Log P: 2.7456198
• Molar Refractivity: 55.9947 cm^3
• Polarizability: 21.486155 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114 °C; 112-114°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%