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

• ChemBase ID: 113083
• Molecular Formular: C6H4BrN3S
• Molecular Mass: 230.08506
• Monoisotopic Mass: 228.93093014
• SMILES: s1c2nc(ccc2nc1N)Br
• Canonical SMILES: Brc1ccc2c(n1)sc(n2)N
• InChI: InChI=1S/C6H4BrN3S/c7-4-2-1-3-5(10-4)11-6(8)9-3/h1-2H,(H2,8,9)
• InChIKey: XYEWTFOCPLSOIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-amine
• IUPAC Traditional name: 5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-amine
• Synonyms: 5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-amine

Database IDs

• CAS Number: 934266-82-7
• PubChem SID: 162097597
• PubChem CID: 45789977

CALCULATED PROPERTIES

• Acid pKa: 16.244629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.092858
• LogD (pH = 7.4): 2.09286
• Log P: 2.09286
• Molar Refractivity: 47.5631 cm^3
• Polarizability: 18.190603 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%