methyl 3-(2-bromoacetamido)thiophene-2-carboxylate

• ChemBase ID: 77613
• Molecular Formular: C8H8BrNO3S
• Molecular Mass: 278.12302
• Monoisotopic Mass: 276.94082612
• SMILES: s1ccc(c1C(=O)OC)NC(=O)CBr
• Canonical SMILES: BrCC(=O)Nc1ccsc1C(=O)OC
• InChI: InChI=1S/C8H8BrNO3S/c1-13-8(12)7-5(2-3-14-7)10-6(11)4-9/h2-3H,4H2,1H3,(H,10,11)
• InChIKey: FGZGLXSVAJXQTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-bromoacetamido)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(2-bromoacetamido)thiophene-2-carboxylate
• Synonyms: Methyl 3-[(2-bromoacetyl)amino]thiophene-2-carboxylate, tech; methyl 3-[(2-bromoacetyl)amino]thiophene-2-carboxylate

Database IDs

• CAS Number: 227958-47-6
• MDL Number: MFCD00120670
• PubChem SID: 162042485
• PubChem CID: 2736820

CALCULATED PROPERTIES

• Acid pKa: 11.4844475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.500153
• LogD (pH = 7.4): 2.5001197
• Log P: 2.5001535
• Molar Refractivity: 57.5729 cm^3
• Polarizability: 21.36403 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-91°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: TECH