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

• ChemBase ID: 68387
• Molecular Formular: C6H4BrN3S
• Molecular Mass: 230.08506
• Monoisotopic Mass: 228.93093014
• SMILES: c12c(cc(cn1)Br)nc(s2)N
• Canonical SMILES: Brc1cnc2c(c1)nc(s2)N
• InChI: InChI=1S/C6H4BrN3S/c7-3-1-4-5(9-2-3)11-6(8)10-4/h1-2H,(H2,8,10)
• InChIKey: WZQLBSAXHYDIEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1160791-13-8
• MDL Number: MFCD11846628
• PubChem SID: 162034118
• PubChem CID: 44612774

CALCULATED PROPERTIES

• Acid pKa: 16.35144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8873357
• LogD (pH = 7.4): 1.887338
• Log P: 1.887338
• Molar Refractivity: 46.7209 cm^3
• Polarizability: 18.143599 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%