[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methanamine dihydrochloride

• ChemBase ID: 55694
• Molecular Formular: C10H11Cl3N2S
• Molecular Mass: 297.63174
• Monoisotopic Mass: 295.9708524
• SMILES: c1(nc(sc1)CN)c1c(Cl)cccc1.Cl.Cl
• Canonical SMILES: NCc1scc(n1)c1ccccc1Cl.Cl.Cl
• InChI: InChI=1S/C10H9ClN2S.2ClH/c11-8-4-2-1-3-7(8)9-6-14-10(5-12)13-9;;/h1-4,6H,5,12H2;2*1H
• InChIKey: QGTUITIHCLDFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-chlorophenyl)-1,3-thiazol-2-yl]methanamine dihydrochloride
• IUPAC Traditional name: [4-(2-chlorophenyl)-1,3-thiazol-2-yl]methanamine dihydrochloride
• Synonyms: {[4-(2-Chlorophenyl)-1,3-thiazol-2-yl]-methyl}amine dihydrochloride

Database IDs

• MDL Number: MFCD19104830
• PubChem SID: 162060457
• PubChem CID: 56773702

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1708158
• LogD (pH = 7.4): 1.8626564
• Log P: 2.4680939
• Molar Refractivity: 58.6358 cm^3
• Polarizability: 24.29346 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false