6-aminopyridine-3-thiol

• ChemBase ID: 799134
• Molecular Formular: C5H6N2S
• Molecular Mass: 126.17954
• Monoisotopic Mass: 126.0251692
• SMILES: n1cc(ccc1N)S
• Canonical SMILES: Nc1ccc(cn1)S
• InChI: InChI=1S/C5H6N2S/c6-5-2-1-4(8)3-7-5/h1-3,8H,(H2,6,7)
• InChIKey: GGEMAVZZEFLRIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-aminopyridine-3-thiol
• IUPAC Traditional name: 6-aminopyridine-3-thiol
• Synonyms: 6-aminopyridine-3-thiol

Database IDs

• CAS Number: 68559-17-1

CALCULATED PROPERTIES

• Acid pKa: 3.663019
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6725378
• LogD (pH = 7.4): -1.5035574
• Log P: -1.6882603
• Molar Refractivity: 36.9248 cm^3
• Polarizability: 13.608908 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%