4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholine

• ChemBase ID: 42376
• Molecular Formular: C8H11ClN2OS
• Molecular Mass: 218.70374
• Monoisotopic Mass: 218.02806166
• SMILES: c1(ncc(s1)CN1CCOCC1)Cl
• Canonical SMILES: Clc1ncc(s1)CN1CCOCC1
• InChI: InChI=1S/C8H11ClN2OS/c9-8-10-5-7(13-8)6-11-1-3-12-4-2-11/h5H,1-4,6H2
• InChIKey: AALSSYAAIJCBOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholine
• IUPAC Traditional name: 4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholine
• Synonyms: 4-[(2-Chloro-1,3-thiazol-5-yl)methyl]morpholine

Database IDs

• MDL Number: MFCD01443905
• PubChem SID: 162047139
• PubChem CID: 2764390

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.294328
• LogD (pH = 7.4): 1.3998628
• Log P: 1.4013886
• Molar Refractivity: 53.6936 cm^3
• Polarizability: 20.862787 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31 - 34 °C; 31-34°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%