2-aminopyridine-3-thiol

• ChemBase ID: 64779
• Molecular Formular: C5H6N2S
• Molecular Mass: 126.17954
• Monoisotopic Mass: 126.0251692
• SMILES: c1cnc(c(c1)S)N
• Canonical SMILES: Sc1cccnc1N
• InChI: InChI=1S/C5H6N2S/c6-5-4(8)2-1-3-7-5/h1-3,8H,(H2,6,7)
• InChIKey: XKWQAXGDFYIFMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopyridine-3-thiol
• IUPAC Traditional name: 2-aminopyridine-3-thiol
• Synonyms: 2-Aminopyridine-3-thiol

Database IDs

• CAS Number: 110402-20-5
• MDL Number: MFCD11706988
• PubChem SID: 162030518
• PubChem CID: 13911673

CALCULATED PROPERTIES

• Acid pKa: 3.7253108
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7664644
• LogD (pH = 7.4): -1.6060677
• Log P: -1.793754
• Molar Refractivity: 36.9248 cm^3
• Polarizability: 13.613217 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%