3,5-dichloro-2-{4-[(3,5-dichloropyridin-2-yl)oxy]phenoxy}pyridine

• ChemBase ID: 155770
• Molecular Formular: C16H8Cl4N2O2
• Molecular Mass: 402.05892
• Monoisotopic Mass: 399.93398823
• SMILES: c1cc(ccc1Oc1c(cc(cn1)Cl)Cl)Oc1c(cc(cn1)Cl)Cl
• Canonical SMILES: Clc1cnc(c(c1)Cl)Oc1ccc(cc1)Oc1ncc(cc1Cl)Cl
• InChI: InChI=1S/C16H8Cl4N2O2/c17-9-5-13(19)15(21-7-9)23-11-1-2-12(4-3-11)24-16-14(20)6-10(18)8-22-16/h1-8H
• InChIKey: BAFKRPOFIYPKBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-2-{4-[(3,5-dichloropyridin-2-yl)oxy]phenoxy}pyridine
• IUPAC Traditional name: 3,5-dichloro-2-{4-[(3,5-dichloropyridin-2-yl)oxy]phenoxy}pyridine
• Synonyms: 1,4-Bis-[2-(3,5-dichloropyridyloxy)]benzene; 3,3′,5,5′-Tetrachloro-1,4-bis(pyridyloxy)benzene; TCPOBOP

Database IDs

• CAS Number: 76150-91-9
• MDL Number: MFCD00057368
• PubChem SID: 162249908; 24278723
• PubChem CID: 5382

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.143569
• LogD (pH = 7.4): 6.143569
• Log P: 6.143569
• Molar Refractivity: 94.072 cm^3
• Polarizability: 36.90235 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL; H2O: insoluble
• Apperance: white solid

Safety Information

• RTECS: UT7145000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... NR1I3(9970)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C16H8N2O2Cl4

DETAILS

Sigma Aldrich - T1443

Biochem/physiol Actions
TCPOBOP enhances the nuclear receptor CAR transactivation of cytochrome P450 (CYP), as dose-dependent direct agonist of CAR. The most potent known member of the phenobarbital-like class of CYP-inducing agents.