CAS RN: 1254473-76-1
5-((tert-butyldimethylsilyl)oxy)-3-iodo-1H-indazole
- Product code: SSC-030190
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: ＞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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1254473-76-1 / tert-butyl-[(3-iodo-2H-indazol-5-yl)oxy]-dimethylsilane
Basic Information
CAS
1254473-76-1
Multi CAS
No
Molecular Formula
C13H19IN2OSi
Molecular Weight
374.290000
Exact Mass
374.031140
SMILES
CC(C)(C)[Si](C)(C)OC1=CC2=C(NN=C2C=C1)I
InChI
InChI=1S/C13H19IN2OSi/c1-13(2,3)18(4,5)17-9-6-7-11-10(8-9)12(14)16-15-11/h6-8H,1-5H3,(H,15,16)
InChIKey
VAYFASAXLKWTOV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
86.64
TPSA
37.91
LogP / Solubility
WLOGP
4.55
MLOGP
4.03
XLogP3
4.55
Consensus LogP
4.38
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.11
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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