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CAS 2539-17-5 TETRACHLOROGUAJACOL molecular structure lightbox
CAS RN: 2539-17-5

TETRACHLOROGUAJACOL

  • Product code: SSC-121319
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2539-17-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

2539-17-5 / 2,3,4,5-tetrachloro-6-methoxyphenol

Standard CAS: 2539-17-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2539-17-5
Multi CAS
No
Molecular Formula
C7H4Cl4O2
Molecular Weight
261.900000
Exact Mass
261.893590
SMILES
COC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O
InChI
InChI=1S/C7H4Cl4O2/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h12H,1H3
InChIKey
YZZVKLJKDFFSFL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.7
TPSA
29.46

LogP / Solubility

WLOGP
4.01
MLOGP
3.54
XLogP3
4.4
Consensus LogP
3.98
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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