CAS RN: 1887040-81-4
4-Nitrophenyl 2-(pyridin-2-yldisulfanyl)propyl carbonate
- Product code: SSC-087839
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: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1887040-81-4 / (4-nitrophenyl) 2-(pyridin-2-yldisulfanyl)propyl carbonate
Basic Information
CAS
1887040-81-4
Multi CAS
No
Molecular Formula
C15H14N2O5S2
Molecular Weight
366.400000
Exact Mass
366.034414
SMILES
CC(COC(=O)OC1=CC=C(C=C1)[N+](=O)[O-])SSC2=CC=CC=N2
InChI
InChI=1S/C15H14N2O5S2/c1-11(23-24-14-4-2-3-9-16-14)10-21-15(18)22-13-7-5-12(6-8-13)17(19)20/h2-9,11H,10H2,1H3
InChIKey
AFINOVIFQZMCHN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
7
H-bond acceptors
8
Molar refractivity
92.22
TPSA
91.56
LogP / Solubility
WLOGP
4.33
MLOGP
3.83
XLogP3
3.8
Consensus LogP
3.99
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.48
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)
-1.88
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
3
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