N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodo(1,2,3,4,5,6-13C6)benzamide

• ChemBase ID: 157654
• Molecular Formular: C22H14Cl2I2N2O2
• Molecular Mass: 669.02962903
• Monoisotopic Mass: 667.87230809
• SMILES: Cc1cc(c(cc1NC(=O)[13c]1[13cH][13c]([13cH][13c]([13c]1O)I)I)Cl)C(C#N)c1ccc(cc1)Cl
• Canonical SMILES: N#CC(c1cc(C)c(cc1Cl)NC(=O)[13c]1[13cH][13c](I)[13cH][13c]([13c]1O)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)/i7+1,8+1,14+1,16+1,19+1,21+1
• InChIKey: JMPFSEBWVLAJKM-ZCTWQCQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodo(1,2,3,4,5,6-^1^3C₆)benzamide
• IUPAC Traditional name: N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodo(1,2,3,4,5,6-^1^3C₆)benzamide
• Synonyms: N-{5-Chloro-4-[(4-chlorophenyl)cyanomethyl]-2-methylphenyl}-2-hydroxy-3,5-diiodobenzamide-13C6; Closantel-(benzoyl ring-13C6)

Database IDs

• MDL Number: MFCD20036275
• PubChem SID: 162251791
• PubChem CID: 71312578

CALCULATED PROPERTIES

• Acid pKa: 6.412171
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 7.6637597
• LogD (pH = 7.4): 6.7181993
• 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

Physical Property

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-50
• Safety Statements: 61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): 13C6C16H14Cl2I2N2O2

DETAILS

Sigma Aldrich - 35359

Legal Information
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