4-[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]morpholine hydrobromide

• ChemBase ID: 274291
• Molecular Formular: C8H14Br2N2OS
• Molecular Mass: 346.08256
• Monoisotopic Mass: 343.91935808
• SMILES: C1(=NCC(S1)CBr)N1CCOCC1.Br
• Canonical SMILES: BrCC1CN=C(S1)N1CCOCC1.Br
• InChI: InChI=1S/C8H13BrN2OS.BrH/c9-5-7-6-10-8(13-7)11-1-3-12-4-2-11;/h7H,1-6H2;1H
• InChIKey: DBHSNFKJBLDSOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]morpholine hydrobromide
• IUPAC Traditional name: 4-[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]morpholine hydrobromide
• Synonyms: 4-[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]morpholine hydrobromide

Database IDs

• MDL Number: MFCD00781261
• PubChem SID: 164330201
• PubChem CID: 54593114

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9229285
• LogD (pH = 7.4): 1.2891555
• Log P: 1.2965884
• Molar Refractivity: 58.8635 cm^3
• Polarizability: 22.468466 Å^3
• Polar Surface Area: 24.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 1.492

Product Information

• Purity: 95%