ethyl 2-amino-5-bromothiophene-3-carboxylate

• ChemBase ID: 806567
• Molecular Formular: C7H8BrNO2S
• Molecular Mass: 250.11292
• Monoisotopic Mass: 248.9459115
• SMILES: s1c(c(cc1Br)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cc(sc1N)Br
• InChI: InChI=1S/C7H8BrNO2S/c1-2-11-7(10)4-3-5(8)12-6(4)9/h3H,2,9H2,1H3
• InChIKey: SUDYCCQPUJJLDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-bromothiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-bromothiophene-3-carboxylate
• Synonyms: ETHYL 2-AMINO-5-BROMOTHIOPHENE-3-CARBOXYLATE

Database IDs

• CAS Number: 56387-07-6

CALCULATED PROPERTIES

• Acid pKa: 17.17004
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0357914
• LogD (pH = 7.4): 3.0357914
• Log P: 3.0357914
• Molar Refractivity: 50.5807 cm^3
• Polarizability: 19.494198 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%