5-(methylamino)-3-(morpholin-4-yl)-1,2-thiazole-4-carbonitrile

• ChemBase ID: 41324
• Molecular Formular: C9H12N4OS
• Molecular Mass: 224.28278
• Monoisotopic Mass: 224.07318202
• SMILES: c1(c(nsc1NC)N1CCOCC1)C#N
• Canonical SMILES: CNc1snc(c1C#N)N1CCOCC1
• InChI: InChI=1S/C9H12N4OS/c1-11-9-7(6-10)8(12-15-9)13-2-4-14-5-3-13/h11H,2-5H2,1H3
• InChIKey: VOEVJEMJBGTHED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methylamino)-3-(morpholin-4-yl)-1,2-thiazole-4-carbonitrile
• IUPAC Traditional name: 5-(methylamino)-3-(morpholin-4-yl)-1,2-thiazole-4-carbonitrile
• Synonyms: 5-(Methylamino)-3-morpholino-4-isothiazolecarbonitrile

Database IDs

• CAS Number: 338422-41-6
• MDL Number: MFCD00243960
• PubChem SID: 162046087
• PubChem CID: 2763896

CALCULATED PROPERTIES

• Acid pKa: 16.65311
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9046897
• LogD (pH = 7.4): 0.92151177
• Log P: 0.9217305
• Molar Refractivity: 60.8909 cm^3
• Polarizability: 21.4577 Å^3
• Polar Surface Area: 61.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178 °C; 176-178°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%