2-aminopyridine-4-thiol

• ChemBase ID: 799139
• Molecular Formular: C5H6N2S
• Molecular Mass: 126.17954
• Monoisotopic Mass: 126.0251692
• SMILES: n1c(cc(cc1)S)N
• Canonical SMILES: Sc1ccnc(c1)N
• InChI: InChI=1S/C5H6N2S/c6-5-3-4(8)1-2-7-5/h1-3H,(H3,6,7,8)
• InChIKey: YRNLUKIUTWBRJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 683738-44-5

CALCULATED PROPERTIES

• Acid pKa: 2.0007603
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2619414
• LogD (pH = 7.4): -2.2280946
• Log P: -2.2630744
• Molar Refractivity: 36.9248 cm^3
• Polarizability: 13.608385 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%