N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodobenzamide

• ChemBase ID: 70533
• Molecular Formular: C22H14Cl2I2N2O2
• Molecular Mass: 663.0737
• Monoisotopic Mass: 661.85217906
• SMILES: C(=O)(c1c(c(cc(c1)I)I)O)Nc1c(cc(c(c1)Cl)C(C#N)c1ccc(cc1)Cl)C
• Canonical SMILES: N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H14Cl2I2N2O2/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29/h2-9,17,29H,1H3,(H,28,30)
• InChIKey: JMPFSEBWVLAJKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodobenzamide
• IUPAC Traditional name: closantel
• Synonyms: Closantel; 5′-Chloro-4′-(4-chloro-α-cyanobenzyl)-3,5-diiodo-2′-methylsalicylanilide; N-[5-Chloro-4-(4-chloro-α-cyanobenzyl)-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide; Closantel; N-(5-Chloro-4-((4-chlorophenyl)(cyano)methyl)-2-methylphenyl)-2-hydroxy-3,5-diiodobenzamide; N-[5-氯-4-(4-氯-α-氰基苄基)-2-甲基苯基]-2-羟基-3,5-二碘苯甲酰胺; 氯氰碘柳胺; 克罗散泰

Database IDs

• CAS Number: 57808-65-8
• EC Number: 260-967-1
• MDL Number: MFCD00661151
• PubChem SID: 24860878; 162036248
• PubChem CID: 42574

CALCULATED PROPERTIES

• Acid pKa: 6.412189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 7.6637616
• LogD (pH = 7.4): 6.718238
• Log P: 7.7134523
• Molar Refractivity: 139.9046 cm^3
• Polarizability: 52.6206 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• RTECS: CV2444250
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H413
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: Others

Product Information

• Purity: 95+%
• Grade: PESTANAL®, analytical standard
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C22H14Cl2I2N2O2

DETAILS

Sigma Aldrich - 34093

Legal Information
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