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CAS 1956318-90-3 2-methyl-2-(pyridin-2-yldisulfanyl)propyl 4-nitrophenyl carbonate molecular structure lightbox
CAS RN: 1956318-90-3

2-methyl-2-(pyridin-2-yldisulfanyl)propyl 4-nitrophenyl carbonate

  • Product code: SSC-092372
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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 1956318-90-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1956318-90-3 / [2-methyl-2-(pyridin-2-yldisulfanyl)propyl] (4-nitrophenyl) carbonate

Standard CAS: 1956318-90-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1956318-90-3
Multi CAS
No
Molecular Formula
C16H16N2O5S2
Molecular Weight
380.400000
Exact Mass
380.050064
SMILES
CC(C)(COC(=O)OC1=CC=C(C=C1)[N+](=O)[O-])SSC2=CC=CC=N2
InChI
InChI=1S/C16H16N2O5S2/c1-16(2,25-24-14-5-3-4-10-17-14)11-22-15(19)23-13-8-6-12(7-9-13)18(20)21/h3-10H,11H2,1-2H3
InChIKey
WQCUUTNIMCNOHP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
7
H-bond acceptors
8
Molar refractivity
96.84
TPSA
91.56

LogP / Solubility

WLOGP
4.72
MLOGP
4.18
XLogP3
4
Consensus LogP
4.3
Log S (ESOL)
-5.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.69

Drug-likeness / Medicinal Chemistry

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

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