4-(4-bromo-1,3-thiazol-2-yl)morpholine

• ChemBase ID: 77933
• Molecular Formular: C7H9BrN2OS
• Molecular Mass: 249.12816
• Monoisotopic Mass: 247.96189592
• SMILES: O1CCN(c2nc(cs2)Br)CC1
• Canonical SMILES: Brc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C7H9BrN2OS/c8-6-5-12-7(9-6)10-1-3-11-4-2-10/h5H,1-4H2
• InChIKey: XPFAGXZWVZAYCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-1,3-thiazol-2-yl)morpholine
• IUPAC Traditional name: 4-(4-bromo-1,3-thiazol-2-yl)morpholine
• Synonyms: 4-(4-bromo-1,3-thiazol-2-yl)morpholine; 4-(4-Bromo-1,3-thiazol-2-yl)morpholine; 4-Bromo-2-(morpholin-4-yl)-1,3-thiazole; 4-(4-BROMOTHIAZOL-2-YL)MORPHOLINE

Database IDs

• CAS Number: 1017781-60-0
• MDL Number: MFCD09607696
• PubChem SID: 162042774
• PubChem CID: 43811042

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.180091
• LogD (pH = 7.4): 2.1801064
• Log P: 2.1801066
• Molar Refractivity: 52.7078 cm^3
• Polarizability: 19.664856 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Keep Cold/Light Sensitive/Store under Argon

Product Information

• Purity: 97%; 98%