ethyl 2-bromo-5-(methylamino)-1,3-thiazole-4-carboxylate

• ChemBase ID: 276245
• Molecular Formular: C7H9BrN2O2S
• Molecular Mass: 265.12756
• Monoisotopic Mass: 263.95681054
• SMILES: c1(c(sc(n1)Br)NC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(sc1NC)Br
• InChI: InChI=1S/C7H9BrN2O2S/c1-3-12-6(11)4-5(9-2)13-7(8)10-4/h9H,3H2,1-2H3
• InChIKey: VZVRHFLKKZUPQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-5-(methylamino)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-bromo-5-(methylamino)-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 2-bromo-5-(methylamino)-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD19982349
• PubChem SID: 164332155
• PubChem CID: 53613688

CALCULATED PROPERTIES

• Acid pKa: 15.172127
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.531015
• LogD (pH = 7.4): 2.5310152
• Log P: 2.5310152
• Molar Refractivity: 54.6468 cm^3
• Polarizability: 20.57651 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 2.662

Product Information

• Purity: 95%