ethyl 2-amino-5-bromo-1,3-thiazole-4-carboxylate

• ChemBase ID: 52780
• Molecular Formular: C6H7BrN2O2S
• Molecular Mass: 251.10098
• Monoisotopic Mass: 249.94116047
• SMILES: c1(c(nc(s1)N)C(=O)OCC)Br
• Canonical SMILES: CCOC(=O)c1nc(sc1Br)N
• InChI: InChI=1S/C6H7BrN2O2S/c1-2-11-5(10)3-4(7)12-6(8)9-3/h2H2,1H3,(H2,8,9)
• InChIKey: TWGNDRMYYDZGFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-bromo-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-bromo-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 2-amino-5-bromothiazole-4-carboxylate; 2-Amino-5-bromo-4-(ethoxycarbonyl)-1,3-thiazole; Ethyl 2-amino-5-bromo-1,3-thiazole-4-carboxylate

Database IDs

• CAS Number: 61830-21-5
• MDL Number: MFCD06669909
• PubChem SID: 162057543
• PubChem CID: 1284665

CALCULATED PROPERTIES

• Acid pKa: 15.549615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9682263
• LogD (pH = 7.4): 1.9682462
• Log P: 1.9682465
• Molar Refractivity: 48.6247 cm^3
• Polarizability: 18.745123 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%; 99%