4-aminopyridine-2-thiol

• ChemBase ID: 799137
• Molecular Formular: C5H6N2S
• Molecular Mass: 126.17954
• Monoisotopic Mass: 126.0251692
• SMILES: n1c(cc(cc1)N)S
• Canonical SMILES: Nc1ccnc(c1)S
• InChI: InChI=1S/C5H6N2S/c6-4-1-2-7-5(8)3-4/h1-3H,(H3,6,7,8)
• InChIKey: OZKUGIVLHQMDCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminopyridine-2-thiol
• IUPAC Traditional name: 4-aminopyridine-2-thiol
• Synonyms: 4-aminopyridine-2-thiol

Database IDs

• CAS Number: 775228-90-5

CALCULATED PROPERTIES

• Acid pKa: 7.7300024
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.61099315
• LogD (pH = 7.4): 0.4551995
• Log P: 0.6143122
• Molar Refractivity: 36.9248 cm^3
• Polarizability: 13.619829 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%