CAS RN: 1001067-09-9
2-(Trimethylsilyl)ethyl 3-Nitro-1H-1,2,4-triazole-1-carboxylate
- Product code: SSC-000441
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
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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1001067-09-9 / 2-trimethylsilylethyl 3-nitro-1,2,4-triazole-1-carboxylate
1001067-09-9 | 2-(Trimethylsilyl)ethyl 3-Nitro-1H-1,2,4-triazole-1-carboxylate | DTXSID90635845
Basic Information
CAS
1001067-09-9
Multi CAS
No
Molecular Formula
C8H14N4O4Si
Molecular Weight
258.310000
Exact Mass
258.078431
SMILES
C[Si](C)(C)CCOC(=O)N1C=NC(=N1)[N+](=O)[O-]
InChI
InChI=1S/C8H14N4O4Si/c1-17(2,3)5-4-16-8(13)11-6-9-7(10-11)12(14)15/h6H,4-5H2,1-3H3
InChIKey
BHTJYIDOVYPNKR-UHFFFAOYSA-N
Synonyms
1001067-09-9
2-(Trimethylsilyl)ethyl 3-Nitro-1H-1,2,4-triazole-1-carboxylate
DTXSID90635845
RefChem:254964
DTXCID00586596
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
61.58
TPSA
100.15
LogP / Solubility
WLOGP
1.51
MLOGP
1.34
XLogP3
1.51
Consensus LogP
1.45
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly 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)
-3.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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