4-(morpholin-4-yl)-1,2,5-thiadiazol-3-ol

• ChemBase ID: 92440
• Molecular Formular: C6H9N3O2S
• Molecular Mass: 187.21956
• Monoisotopic Mass: 187.04154754
• SMILES: n1c(O)c(ns1)N1CCOCC1
• Canonical SMILES: Oc1nsnc1N1CCOCC1
• InChI: InChI=1S/C6H9N3O2S/c10-6-5(7-12-8-6)9-1-3-11-4-2-9/h1-4H2,(H,8,10)
• InChIKey: DWUZILHYAJBUBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-yl)-1,2,5-thiadiazol-3-ol
• IUPAC Traditional name: 4-(morpholin-4-yl)-1,2,5-thiadiazol-3-ol
• Synonyms: 4-(Morpholin-4-yl)-1,2,5-thiadiazol-3-ol; 4-(3-Hydroxy-1,2,5-thiadiazol-4-yl)morpholine; 3-Hydroxy-4-(morpholin-4-yl)-1,2,5-thiadiazole; 4-(4-Morpholinyl)-1,2,5-thiadiazol-3(2H)-one; 3-Hydroxy-4-morpholino-1,2,5-thiadia-zole; 3-Morpholino-4-hydroxy-1,2,5-thiadiazole; 3-Hydroxy-4-morpholino-1,2,5-thiazole; 4-Morpholin-4-yl-[1,2,5]thiadiazol-3-ol

Database IDs

• CAS Number: 30165-97-0
• MDL Number: MFCD01820806
• PubChem SID: 162079138
• PubChem CID: 544354

CALCULATED PROPERTIES

• Acid pKa: 4.657405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35712114
• LogD (pH = 7.4): -0.16066664
• Log P: 1.1305906
• Molar Refractivity: 46.9452 cm^3
• Polarizability: 16.491337 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Off-White Solid
• Melting Point: 192 - 194°C; 203°C
• Hydrophobicity(logP): 1.566

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - H948475

An intermediate for the preparation of Timolol

REFERENCES

• Bodor, N., et al.: J. Med. Chem., 31, 100 (1988)