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

• ChemBase ID: 43855
• Molecular Formular: C6H10N4OS
• Molecular Mass: 186.2348
• Monoisotopic Mass: 186.05753196
• SMILES: n1c(nsc1N)N1CCOCC1
• Canonical SMILES: Nc1snc(n1)N1CCOCC1
• InChI: InChI=1S/C6H10N4OS/c7-5-8-6(9-12-5)10-1-3-11-4-2-10/h1-4H2,(H2,7,8,9)
• InChIKey: NOSLHBNBTKXKFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)-1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: 3-(morpholin-4-yl)-1,2,4-thiadiazol-5-amine
• Synonyms: 5-Amino-3-morpholin-4-yl-1,2,4-thiadiazole; 3-(morpholin-4-yl)-1,2,4-thiadiazol-5-amine; 3-Morpholino-1,2,4-thiadiazol-5-amine

Database IDs

• CAS Number: 138588-29-1
• MDL Number: MFCD09865005
• PubChem SID: 162048618
• PubChem CID: 21688987

CALCULATED PROPERTIES

• Acid pKa: 14.373642
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7549762
• LogD (pH = 7.4): 0.7566763
• Log P: 0.7566981
• Molar Refractivity: 48.7025 cm^3
• Polarizability: 16.961535 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): -0.327

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%