2-chloro-5-{[2-(nitroamino)-4,5-dihydro(2H4)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase ID: 157111
• Molecular Formular: C9H10ClN5O2
• Molecular Mass: 255.661
• Monoisotopic Mass: 255.05230227
• SMILES: C1CN(C(=N1)N[N+](=O)[O-])Cc1ccc(nc1)Cl
• Canonical SMILES: [O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl
• InChI: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
• InChIKey: YWTYJOPNNQFBPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-{[2-(nitroamino)-4,5-dihydro(^2H₄)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC Traditional name: 2-chloro-5-{[2-(nitroamino)(^2H₄)imidazol-1-yl]methyl}pyridine
• Synonyms: Imidazolidin-4,4,5,5-d4; Imidacloprid-d4; 吡虫啉-d4

Database IDs

• CAS Number: 1015855-75-0
• MDL Number: MFCD09037342
• PubChem SID: 24860981; 162251248
• PubChem CID: 16212231

CALCULATED PROPERTIES

• Acid pKa: 9.3879175
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8954396
• LogD (pH = 7.4): 1.0939103
• Log P: 1.101188
• Molar Refractivity: 63.749 cm^3
• Polarizability: 22.984737 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9D4H6ClN5O2

DETAILS

Sigma Aldrich - 34170

Legal Information
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