ethyl 5-amino-3-(bromomethyl)-4-cyanothiophene-2-carboxylate

• ChemBase ID: 232297
• Molecular Formular: C9H9BrN2O2S
• Molecular Mass: 289.14896
• Monoisotopic Mass: 287.95681054
• SMILES: c1(c(c(sc1N)C(=O)OCC)CBr)C#N
• Canonical SMILES: CCOC(=O)c1sc(c(c1CBr)C#N)N
• InChI: InChI=1S/C9H9BrN2O2S/c1-2-14-9(13)7-5(3-10)6(4-11)8(12)15-7/h2-3,12H2,1H3
• InChIKey: HRHLZMXUTKCAEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00520813
• PubChem SID: 164288207
• PubChem CID: 3855477

CALCULATED PROPERTIES

• Acid pKa: 17.169535
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2123156
• LogD (pH = 7.4): 2.2123156
• Log P: 2.2123156
• Molar Refractivity: 62.1541 cm^3
• Polarizability: 23.048546 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 2.304

Product Information

• Purity: 95%