4-(4-chloro-1,2,5-thiadiazol-3-yl)morpholine

• ChemBase ID: 24716
• Molecular Formular: C6H8ClN3OS
• Molecular Mass: 205.66522
• Monoisotopic Mass: 205.00766057
• SMILES: c1(c(nsn1)Cl)N1CCOCC1
• Canonical SMILES: Clc1nsnc1N1CCOCC1
• InChI: InChI=1S/C6H8ClN3OS/c7-5-6(9-12-8-5)10-1-3-11-4-2-10/h1-4H2
• InChIKey: LAUCCQWGVCJGFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-1,2,5-thiadiazol-3-yl)morpholine
• IUPAC Traditional name: 4-(4-chloro-1,2,5-thiadiazol-3-yl)morpholine
• Synonyms: 4-(4-Chloro-1,2,5-thiadiazol-3-yl)morpholine 97%; 3-Chloro-4-morpholin-4-yl-1,2,5-thiadiazole; 3-Chloro-4-morpholino-1,2,5-thiadiazole; 4-(4-Chloro-1,2,5-thiadiazol-3-yl)morpholine; 3-氯-4-吗啉基-1,2,5-噻二唑

Database IDs

• CAS Number: 30165-96-9
• EC Number: 250-077-1
• MDL Number: MFCD00274160
• PubChem SID: 24879354; 160988023
• PubChem CID: 121645

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.663919
• LogD (pH = 7.4): 1.6639203
• Log P: 1.6639203
• Molar Refractivity: 50.5169 cm^3
• Polarizability: 17.87942 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Brown Solid
• Melting Point: 41-42°C; 44-47 °C(lit.); 44-47°C
• Flash Point: >110°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H8ClN3OS

DETAILS

Sigma Aldrich - 553786

Packaging
25 g in glass bottle

Toronto Research Chemicals - C379960

An intermediate for the synthesis of Timolol

REFERENCES

• Tokunaga, M., et al.: Sci., 277, 936 (1972)
• Wasson, B., et al.: J. Med. Chem., 15, 651 (1972)