methyl 2-amino-5-(4-bromophenyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 290366
• Molecular Formular: C11H9BrN2O2S
• Molecular Mass: 313.17036
• Monoisotopic Mass: 311.95681054
• SMILES: O=C(c1c(c2ccc(Br)cc2)sc(N)n1)OC
• Canonical SMILES: COC(=O)c1nc(sc1c1ccc(cc1)Br)N
• InChI: InChI=1S/C11H9BrN2O2S/c1-16-10(15)8-9(17-11(13)14-8)6-2-4-7(12)5-3-6/h2-5H,1H3,(H2,13,14)
• InChIKey: BJJRSGFNTBHACP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-(4-bromophenyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-(4-bromophenyl)-1,3-thiazole-4-carboxylate
• Synonyms: Methyl 2-amino-5-(4-bromophenyl)thiazole-4-carboxylate

Database IDs

• CAS Number: 1072944-52-5
• PubChem SID: 180675897
• PubChem CID: 46739132

CALCULATED PROPERTIES

• Acid pKa: 16.609793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0890932
• LogD (pH = 7.4): 3.0893705
• Log P: 3.089374
• Molar Refractivity: 69.6365 cm^3
• Polarizability: 27.46431 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%