6-bromo-[1,3]thiazolo[4,5-b]pyrazin-2-amine

• ChemBase ID: 66935
• Molecular Formular: C5H3BrN4S
• Molecular Mass: 231.07312
• Monoisotopic Mass: 229.92617912
• SMILES: c12c(nc(cn1)Br)sc(n2)N
• Canonical SMILES: Brc1cnc2c(n1)sc(n2)N
• InChI: InChI=1S/C5H3BrN4S/c6-2-1-8-3-4(9-2)11-5(7)10-3/h1H,(H2,7,8,10)
• InChIKey: XYAFECHDSIQGHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-[1,3]thiazolo[4,5-b]pyrazin-2-amine
• IUPAC Traditional name: 6-bromo-[1,3]thiazolo[4,5-b]pyrazin-2-amine
• Synonyms: 2-Amino-6-bromothiazolo[4,5-b]pyrazine

Database IDs

• CAS Number: 112342-72-0
• MDL Number: MFCD09909710
• PubChem SID: 162032671
• PubChem CID: 13861645

CALCULATED PROPERTIES

• Acid pKa: 15.758831
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2001919
• LogD (pH = 7.4): 1.2001922
• Log P: 1.2001922
• Molar Refractivity: 46.979 cm^3
• Polarizability: 16.84905 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%