6-amino-2-sulfanylpyrimidin-4-ol hydrate

• ChemBase ID: 68187
• Molecular Formular: C4H7N3O2S
• Molecular Mass: 161.18228
• Monoisotopic Mass: 161.02589748
• SMILES: c1(nc(cc(n1)O)N)S.O
• Canonical SMILES: Nc1cc(O)nc(n1)S.O
• InChI: InChI=1S/C4H5N3OS.H2O/c5-2-1-3(8)7-4(9)6-2;/h1H,(H4,5,6,7,8,9);1H2
• InChIKey: BWYGMIYEADAIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-sulfanylpyrimidin-4-ol hydrate
• IUPAC Traditional name: 6-amino-2-sulfanylpyrimidin-4-ol hydrate
• Synonyms: 4-Amino-6-hydroxy-2-mercaptopyrimidine monohydrate

Database IDs

• CAS Number: 65802-56-4
• PubChem SID: 162033919
• PubChem CID: 2723599

CALCULATED PROPERTIES

• Acid pKa: 8.717204
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8777907
• LogD (pH = 7.4): 0.85844356
• Log P: 0.87815243
• Molar Refractivity: 37.9864 cm^3
• Polarizability: 13.414263 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%