3-amino-5-chloropyridine-2-thiol

• ChemBase ID: 807292
• Molecular Formular: C5H5ClN2S
• Molecular Mass: 160.6246
• Monoisotopic Mass: 159.98619685
• SMILES: n1c(c(cc(c1)Cl)N)S
• Canonical SMILES: Clc1cnc(c(c1)N)S
• InChI: InChI=1S/C5H5ClN2S/c6-3-1-4(7)5(9)8-2-3/h1-2H,7H2,(H,8,9)
• InChIKey: JCGQOOJMGCBJDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-chloropyridine-2-thiol
• IUPAC Traditional name: 3-amino-5-chloropyridine-2-thiol
• Synonyms: 3-AMINO-5-CHLORO-PYRIDINE-2-THIOL

CALCULATED PROPERTIES

• Acid pKa: 7.012489
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2055649
• LogD (pH = 7.4): 0.7197188
• Log P: 1.2183568
• Molar Refractivity: 41.7296 cm^3
• Polarizability: 15.534131 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%