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

• ChemBase ID: 126639
• Molecular Formular: C6H8ClN5O2S
• Molecular Mass: 249.67802
• Monoisotopic Mass: 249.0087232
• SMILES: CN/C(=N\Cc1cnc(Cl)s1)/N[N+](=O)[O-]
• Canonical SMILES: CN/C(=N\Cc1cnc(s1)Cl)/N[N+](=O)[O-]
• InChI: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
• InChIKey: PGOOBECODWQEAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 210880-92-5
• Beilstein Number: 9196326, 8620724 (E)
• PubChem SID: 162220969
• PubChem CID: 213027
• CHEBI ID: 39178
• CHEMBL: 259727
• Chemspider ID: 184723
• KEGG ID: C18508
• MeSH Name: Clothianidin
• Wikipedia Title: Clothianidin

CALCULATED PROPERTIES

• Acid pKa: 9.628115
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.96185267
• LogD (pH = 7.4): 1.1049428
• Log P: 1.1094339
• Molar Refractivity: 56.7325 cm^3
• Polarizability: 20.764494 Å^3
• Polar Surface Area: 95.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 327 mg dm^-3 (at 20 °C) in water
• Apperance: Colorless crystals
• Melting Point: 179°C
• Density: 1.61 g cm^-3
• Partition Coefficient: 0.732
• pKa: 7.472
• pKb: 6.525