N-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3,5-diiodo(1,2,3,4,5,6-13C6)benzamide

• ChemBase ID: 157710
• Molecular Formular: C19H11Cl2I2NO3
• Molecular Mass: 631.96640903
• Monoisotopic Mass: 630.84067361
• SMILES: c1cc(ccc1Oc1ccc(cc1Cl)NC(=O)[13c]1[13cH][13c]([13cH][13c]([13c]1O)I)I)Cl
• Canonical SMILES: Clc1ccc(cc1)Oc1ccc(cc1Cl)NC(=O)[13c]1[13cH][13c](I)[13cH][13c]([13c]1O)I
• InChI: InChI=1S/C19H11Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-9,25H,(H,24,26)/i7+1,8+1,11+1,14+1,16+1,18+1
• InChIKey: NEMNPWINWMHUMR-QBPDDYRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3,5-diiodo(1,2,3,4,5,6-^1^3C₆)benzamide
• IUPAC Traditional name: N-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3,5-diiodo(1,2,3,4,5,6-^1^3C₆)benzamide
• Synonyms: N-[3-Chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3,5-diiodobenz-13C6-amide; Rafoxanide-(benzoyl ring-13C6)

Database IDs

• MDL Number: MFCD20264912
• PubChem SID: 162251847
• PubChem CID: 71312603

CALCULATED PROPERTIES

• Acid pKa: 6.4124484
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 7.278168
• LogD (pH = 7.4): 6.3328013
• Log P: 7.327831
• Molar Refractivity: 126.1478 cm^3
• Polarizability: 48.178898 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+6

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): 13C6C13H11Cl2I2NO3

DETAILS

Sigma Aldrich - 35381

Legal Information
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