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

• ChemBase ID: 127800
• Molecular Formular: C9H10ClN5O2
• Molecular Mass: 255.661
• Monoisotopic Mass: 255.05230227
• SMILES: [O-][N+](=O)NC1=NCCN1Cc1cnc(Cl)cc1
• 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-1H-imidazol-1-yl]methyl}pyridine
• IUPAC Traditional name: imidacloprid
• Synonyms: Imidacloprid solution; Imidacloprid; Imidacloprid; 吡虫啉 溶液; 吡虫啉

Database IDs

• CAS Number: 138261-41-3
• EC Number: 200-835-2
• MDL Number: MFCD00468059
• PubChem SID: 24863597; 24870060; 162222118; 24899165
• PubChem CID: 86418
• CHEBI ID: 39169
• ATC CODE: QP53AX17
• CHEMBL: 406819
• Chemspider ID: 77934
• DrugBank ID: DB07980
• KEGG ID: C11110
• Unique Ingredient Identifier: 3BN7M937V8
• Wikipedia Title: Imidacloprid

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: 22.984732 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.51 g/L (20 °C) in water
• Apperance: Colorless crystals
• Melting Point: 136.4–143.8 °C; 140-146 °C
• Flash Point: 2 °C; 35.6 °F

Safety Information

• RTECS: NJ0560000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1648
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36; 22
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H302-H312-H319-H332; H302-H410
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: rat ... Chrna2(170945), Chrna4(25590); rat ... Chrna2(170945), Chrnb2(54239)

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 500 mg
• Suitability: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C9H10ClN5O2

DETAILS

Sigma Aldrich - 46341

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 37894

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH