5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-amine hydrobromide

• ChemBase ID: 12537
• Molecular Formular: C4H8Br2N2S
• Molecular Mass: 275.99272
• Monoisotopic Mass: 273.87749327
• SMILES: N1=C(SC(C1)CBr)N.Br
• Canonical SMILES: NC1=NCC(S1)CBr.Br
• InChI: InChI=1S/C4H7BrN2S.BrH/c5-1-3-2-7-4(6)8-3;/h3H,1-2H2,(H2,6,7);1H
• InChIKey: XUQZLXHWMASZJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-amine hydrobromide
• IUPAC Traditional name: 5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-amine hydrobromide
• Synonyms: 5-Bromomethyl-4,5-dihydro-thiazol-2-ylamine hydrobromide

Database IDs

• MDL Number: MFCD01617445
• PubChem SID: 160975844
• PubChem CID: 44657007

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.416075
• LogD (pH = 7.4): -0.7063901
• Log P: 0.9755034
• Molar Refractivity: 39.7197 cm^3
• Polarizability: 15.176126 Å^3
• Polar Surface Area: 38.38 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false