3-amino-5-bromopyridine-2-thiol

• ChemBase ID: 807276
• Molecular Formular: C5H5BrN2S
• Molecular Mass: 205.0756
• Monoisotopic Mass: 203.93568117
• SMILES: n1c(c(cc(c1)Br)N)S
• Canonical SMILES: Brc1cnc(c(c1)N)S
• InChI: InChI=1S/C5H5BrN2S/c6-3-1-4(7)5(9)8-2-3/h1-2H,7H2,(H,8,9)
• InChIKey: CQMJOLDROOGWCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-bromopyridine-2-thiol
• IUPAC Traditional name: 3-amino-5-bromopyridine-2-thiol
• Synonyms: 3-AMINO-5-BROMO-PYRIDINE-2-THIOL

CALCULATED PROPERTIES

• Acid pKa: 7.0503964
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3714626
• LogD (pH = 7.4): 0.9079236
• Log P: 1.3830647
• Molar Refractivity: 44.5476 cm^3
• Polarizability: 16.509396 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%