2,3,5-trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxy(1,2,3,4,5,6-13C6)benzamide

• ChemBase ID: 157709
• Molecular Formular: C13H6Cl5NO3
• Molecular Mass: 407.41256903
• Monoisotopic Mass: 404.89916049
• SMILES: c1c(cc(c(c1NC(=O)[13c]1[13c]([13c]([13cH][13c]([13c]1Cl)Cl)Cl)O)O)Cl)Cl
• Canonical SMILES: Clc1cc(NC(=O)[13c]2[13c](O)[13c](Cl)[13cH][13c]([13c]2Cl)Cl)c(c(c1)Cl)O
• InChI: InChI=1S/C13H6Cl5NO3/c14-4-1-6(16)11(20)8(2-4)19-13(22)9-10(18)5(15)3-7(17)12(9)21/h1-3,20-21H,(H,19,22)/i3+1,5+1,7+1,9+1,10+1,12+1
• InChIKey: JYWIYHUXVMAGLG-HKSRGPIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxy(1,2,3,4,5,6-^1^3C₆)benzamide
• IUPAC Traditional name: 2,3,5-trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxy(1,2,3,4,5,6-^1^3C₆)benzamide
• Synonyms: 2,3,5-Trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenz-13C-amide; Oxyclozanide-(benzoyl ring-13C6)

Database IDs

• MDL Number: MFCD20264911
• PubChem SID: 162251846
• PubChem CID: 71312602

CALCULATED PROPERTIES

• Acid pKa: 5.42676
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.1316643
• LogD (pH = 7.4): 3.0719695
• Log P: 5.4782233
• Molar Refractivity: 89.5773 cm^3
• Polarizability: 33.923195 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+6

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): 13C6C7H6Cl5NO3

DETAILS

Sigma Aldrich - 35379

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC