3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-(2H3)methyl-2-nitroguanidine

• ChemBase ID: 157370
• Molecular Formular: C6H8ClN5O2S
• Molecular Mass: 249.67802
• Monoisotopic Mass: 249.0087232
• SMILES: CN/C(=N\[N+](=O)[O-])/NCc1cnc(s1)Cl
• Canonical SMILES: [O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl
• 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: 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-(^2H₃)methyl-2-nitroguanidine
• IUPAC Traditional name: 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-(^2H₃)methyl-2-nitroguanidine
• Synonyms: (E)-1-(2-Chloro-5-thiazolylmethyl)-3-(methyl-d3)-2-nitroguanidine; Clothianidin-d3

Database IDs

• CAS Number: 1262776-24-8
• MDL Number: MFCD17019117
• PubChem SID: 162251507
• PubChem CID: 71312457

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.76842713
• LogD (pH = 7.4): 0.76843053
• Log P: 0.76843053
• Molar Refractivity: 56.5325 cm^3
• Polarizability: 20.841911 Å^3
• Polar Surface Area: 95.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-50/53
• Safety Statements: 46-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501

Product Information

• Purity: ≥97.0% (HPLC)
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C6D3H5ClN5O2S

DETAILS

Sigma Aldrich - 56816

Legal Information
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