2-bromo-1,3-thiazole-5-carboxamide

• ChemBase ID: 294234
• Molecular Formular: C4H3BrN2OS
• Molecular Mass: 207.04842
• Monoisotopic Mass: 205.91494573
• SMILES: O=C(c1cnc(Br)s1)N
• Canonical SMILES: NC(=O)c1cnc(s1)Br
• InChI: InChI=1S/C4H3BrN2OS/c5-4-7-1-2(9-4)3(6)8/h1H,(H2,6,8)
• InChIKey: RXTGRIUBDYHCKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-bromo-1,3-thiazole-5-carboxamide
• Synonyms: 2-Bromothiazole-5-carboxamide

Database IDs

• CAS Number: 848499-31-0
• PubChem SID: 180679765
• PubChem CID: 20328604

CALCULATED PROPERTIES

• Acid pKa: 11.716982
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6791854
• LogD (pH = 7.4): 0.6792041
• Log P: 0.67918545
• Molar Refractivity: 37.7537 cm^3
• Polarizability: 14.284394 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%