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CAS 4159-77-7 ROSE BENGAL LACTONE molecular structure lightbox
CAS RN: 4159-77-7

ROSE BENGAL LACTONE

  • Product code: SSC-149983
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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: 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 4159-77-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

4159-77-7 / 4,5,6,7-tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one

Standard CAS: 4159-77-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4159-77-7
Multi CAS
Yes
Molecular Formula
C20H4CL4I4O5
Molecular Weight
973.700000
Exact Mass
973.496200
InChI
InChI=1S/C20H4Cl4I4O5/c21-9-7-8(10(22)12(24)11(9)23)20(33-19(7)31)3-1-5(25)15(29)13(27)17(3)32-18-4(20)2-6(26)16(30)14(18)28/h1-2,29-30H
InChIKey
IICCLYANAQEHCI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.05
H-bond acceptors
5
H-bond donors
2
Molar refractivity
158.94
TPSA
75.99

LogP / Solubility

WLOGP
8.7
MLOGP
7.75
XLogP3
8.5
Consensus LogP
8.32
Log S (ESOL)
-11.76
Class (ESOL)
Insoluble
Log S (Ali)
-13.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.21
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.48

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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