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

• ChemBase ID: 815777
• Molecular Formular: C3H3BrN2S
• Molecular Mass: 179.03832
• Monoisotopic Mass: 177.92003111
• SMILES: s1c(ncc1Br)N
• Canonical SMILES: Brc1cnc(s1)N
• InChI: InChI=1S/C3H3BrN2S/c4-2-1-6-3(5)7-2/h1H,(H2,5,6)
• InChIKey: ARHCLXWELPFVFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-bromo-1,3-thiazol-2-amine
• Synonyms: 2-AMINO-5-BROMOTHIAZOLE

Database IDs

• CAS Number: 3034-22-8

CALCULATED PROPERTIES

• Acid pKa: 16.285845
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4106334
• LogD (pH = 7.4): 1.4219645
• Log P: 1.4221113
• Molar Refractivity: 32.2228 cm^3
• Polarizability: 12.403206 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%