2-bromo-1,3-thiazol-5-amine

• ChemBase ID: 803996
• Molecular Formular: C3H3BrN2S
• Molecular Mass: 179.03832
• Monoisotopic Mass: 177.92003111
• SMILES: s1c(ncc1N)Br
• Canonical SMILES: Nc1cnc(s1)Br
• InChI: InChI=1S/C3H3BrN2S/c4-3-6-1-2(5)7-3/h1H,5H2
• InChIKey: WENPEUMWCGMXKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-thiazol-5-amine
• IUPAC Traditional name: 2-bromo-1,3-thiazol-5-amine
• Synonyms: 2-BROMOTHIAZOL-5-AMINE

Database IDs

• CAS Number: 1196151-40-2

CALCULATED PROPERTIES

• Acid pKa: 18.899555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0330663
• LogD (pH = 7.4): 1.0331744
• Log P: 1.0331757
• Molar Refractivity: 32.7515 cm^3
• Polarizability: 12.450192 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%