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CAS 49568-47-0 Diethyl 4,4’-Disulfanediylbis(3-nitrobenzoate) molecular structure lightbox
CAS RN: 49568-47-0

Diethyl 4,4’-Disulfanediylbis(3-nitrobenzoate)

  • Product code: SSC-155781
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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: 5g
  • 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 49568-47-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

49568-47-0 / ethyl 4-[(4-ethoxycarbonyl-2-nitrophenyl)disulfanyl]-3-nitrobenzoate

Standard CAS: 49568-47-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
49568-47-0
Multi CAS
No
Molecular Formula
C18H16N2O8S2
Molecular Weight
452.500000
Exact Mass
452.034808
InChI
InChI=1S/C18H16N2O8S2/c1-3-27-17(21)11-5-7-15(13(9-11)19(23)24)29-30-16-8-6-12(18(22)28-4-2)10-14(16)20(25)26/h5-10H,3-4H2,1-2H3
InChIKey
MYSPIDICHQHTRO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
9
H-bond acceptors
10
Molar refractivity
109.82
TPSA
138.88

LogP / Solubility

WLOGP
4.66
MLOGP
4.13
XLogP3
4.1
Consensus LogP
4.3
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.55
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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