4-bromo-1,3-thiazole-2-carboxamide

• ChemBase ID: 814530
• Molecular Formular: C4H3BrN2OS
• Molecular Mass: 207.04842
• Monoisotopic Mass: 205.91494573
• SMILES: s1c(nc(c1)Br)C(=O)N
• Canonical SMILES: NC(=O)c1nc(cs1)Br
• InChI: InChI=1S/C4H3BrN2OS/c5-2-1-9-4(7-2)3(6)8/h1H,(H2,6,8)
• InChIKey: BZULRTZCBCPPKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,3-thiazole-2-carboxamide
• IUPAC Traditional name: 4-bromo-1,3-thiazole-2-carboxamide
• Synonyms: 4-bromothiazole-2-carboxamide

Database IDs

• CAS Number: 912639-91-9

CALCULATED PROPERTIES

• Acid pKa: 11.3338585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.834499
• LogD (pH = 7.4): 0.8345435
• Log P: 0.8344984
• Molar Refractivity: 38.287 cm^3
• Polarizability: 14.2564945 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%