6-bromo-[1,3]thiazolo[5,4-b]pyridine

• ChemBase ID: 67601
• Molecular Formular: C6H3BrN2S
• Molecular Mass: 215.07042
• Monoisotopic Mass: 213.92003111
• SMILES: c12c(cc(cn1)Br)ncs2
• Canonical SMILES: Brc1cc2ncsc2nc1
• InChI: InChI=1S/C6H3BrN2S/c7-4-1-5-6(8-2-4)10-3-9-5/h1-3H
• InChIKey: DBDUQNAKRDIQJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-[1,3]thiazolo[5,4-b]pyridine
• IUPAC Traditional name: 6-bromo-[1,3]thiazolo[5,4-b]pyridine
• Synonyms: 6-Bromothiazolo[5,4-b]pyridine; 6-bromo[1,3]thiazolo[5,4-b]pyridine

Database IDs

• CAS Number: 886372-88-9
• MDL Number: MFCD07375013
• PubChem SID: 162033336
• PubChem CID: 51063942

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.032014
• LogD (pH = 7.4): 2.0320141
• Log P: 2.0320141
• Molar Refractivity: 42.5472 cm^3
• Polarizability: 16.97969 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%