![CAS 1257997-18-4 1H-PYRAZOLE, 1-[TRANS-4-[[(1,1-DIMETHYLETHYL)DIMETHYLSILYL]OXY]CYCLOHEXYL]-4-IODO- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1257997-18-4.gif)
CAS RN: 1257997-18-4
1H-PYRAZOLE, 1-[TRANS-4-[[(1,1-DIMETHYLETHYL)DIMETHYLSILYL]OXY]CYCLOHEXYL]-4-IODO-
- Product code: SSC-031116
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 | Beijing | Inquiry |
1257997-18-4 / tert-butyl-[4-(4-iodopyrazol-1-yl)cyclohexyl]oxy-dimethylsilane
Basic Information
CAS
1257997-18-4
Multi CAS
No
Molecular Formula
C15H27IN2OSi
Molecular Weight
406.380000
Exact Mass
406.093740
SMILES
CC(C)(C)[Si](C)(C)OC1CCC(CC1)N2C=C(C=N2)I
InChI
InChI=1S/C15H27IN2OSi/c1-15(2,3)20(4,5)19-14-8-6-13(7-9-14)18-11-12(16)10-17-18/h10-11,13-14H,6-9H2,1-5H3
InChIKey
KWCGEMFGHPBCDL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
94.52
TPSA
27.05
LogP / Solubility
WLOGP
4.99
MLOGP
4.42
XLogP3
4.99
Consensus LogP
4.8
Log S (ESOL)
-5.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.81
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.65
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
1.5
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