1-[4-(chloromethyl)-1,3-thiazol-2-yl]guanidine hydrochloride

• ChemBase ID: 164460
• Molecular Formular: C5H8Cl2N4S
• Molecular Mass: 227.11482
• Monoisotopic Mass: 225.98467264
• SMILES: c1(scc(n1)CCl)NC(=N)N.Cl
• Canonical SMILES: NC(=N)Nc1nc(cs1)CCl.Cl
• InChI: InChI=1S/C5H7ClN4S.ClH/c6-1-3-2-11-5(9-3)10-4(7)8;/h2H,1H2,(H4,7,8,9,10);1H
• InChIKey: HPXWWLGOFMSKHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(chloromethyl)-1,3-thiazol-2-yl]guanidine hydrochloride
• IUPAC Traditional name: 1-[4-(chloromethyl)-1,3-thiazol-2-yl]guanidine hydrochloride
• Synonyms: 1-(4-Chloromethyl-2-thiazoyl)guanidine Hydrochloride Salt

Database IDs

• CAS Number: 69014-12-6
• PubChem SID: 162258595
• PubChem CID: 15572355

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.2412715
• LogD (pH = 7.4): 0.18366152
• Log P: 0.9589956
• Molar Refractivity: 56.2182 cm^3
• Polarizability: 16.75746 Å^3
• Polar Surface Area: 74.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 3

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol; Water
• Apperance: Pale Beige Solid
• Melting Point: 181-187°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - C369545

Reagent used to produce many guanidine based pharmaceuticals