ethyl 2-amino-4-(bromomethyl)-5-(dimethylcarbamoyl)thiophene-3-carboxylate

• ChemBase ID: 232358
• Molecular Formular: C11H15BrN2O3S
• Molecular Mass: 335.2174
• Monoisotopic Mass: 333.99867535
• SMILES: c1(c(c(c(s1)N)C(=O)OCC)CBr)C(=O)N(C)C
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1CBr)C(=O)N(C)C
• InChI: InChI=1S/C11H15BrN2O3S/c1-4-17-11(16)7-6(5-12)8(18-9(7)13)10(15)14(2)3/h4-5,13H2,1-3H3
• InChIKey: IKDVFIWRFMOVDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(bromomethyl)-5-(dimethylcarbamoyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(bromomethyl)-5-(dimethylcarbamoyl)thiophene-3-carboxylate
• Synonyms: 2-Amino-4-bromomethyl-5-dimethylcarbamoyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD04621546
• PubChem SID: 164288268
• PubChem CID: 2393645

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.3042119
• LogD (pH = 7.4): 2.3042119
• Log P: 2.3042119
• Molar Refractivity: 75.3043 cm^3
• Polarizability: 27.744677 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.374228
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 159 - 160°C
• Hydrophobicity(logP): 1.824

Product Information

• Purity: 95%