ethyl 3-amino-5-(4-bromophenyl)thiophene-2-carboxylate

• ChemBase ID: 231312
• Molecular Formular: C13H12BrNO2S
• Molecular Mass: 326.20888
• Monoisotopic Mass: 324.97721163
• SMILES: c1(sc(cc1N)c1ccc(cc1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(cc1N)c1ccc(cc1)Br
• InChI: InChI=1S/C13H12BrNO2S/c1-2-17-13(16)12-10(15)7-11(18-12)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3
• InChIKey: JKLWLDQXFCTDSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91076-96-9
• MDL Number: MFCD03980969
• PubChem SID: 164287222
• PubChem CID: 2363668

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4801702
• LogD (pH = 7.4): 4.4801702
• Log P: 4.4801702
• Molar Refractivity: 76.9653 cm^3
• Polarizability: 30.089815 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 5.361

Product Information

• Purity: 95%