CAS RN: 446880-83-7
2-broMo-4-(3-(pyridin-2-yl)-1-trityl-1H-pyrazol-4-yl)pyridine
- Product code: SSC-152720
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
446880-83-7 / 2-bromo-4-(3-pyridin-2-yl-1-tritylpyrazol-4-yl)pyridine
Basic Information
CAS
446880-83-7
Multi CAS
No
Molecular Formula
BC32H23Rn4
Molecular Weight
543.500000
Exact Mass
542.110610
InChI
InChI=1S/C32H23BrN4/c33-30-22-24(19-21-35-30)28-23-37(36-31(28)29-18-10-11-20-34-29)32(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-23H
InChIKey
ZMIHIYNGIPHKCL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
35
Fraction Csp3
0.03
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
150.99
TPSA
43.6
LogP / Solubility
WLOGP
7.61
MLOGP
6.74
XLogP3
7.2
Consensus LogP
7.18
Log S (ESOL)
-8.31
Class (ESOL)
Insoluble
Log S (Ali)
-9.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.23
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.63
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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