![CAS 1235374-52-3 7-bromo-3H,4H-imidazo[2,1-f][1,2,4]triazin-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1235374-52-3.gif)
CAS RN: 1235374-52-3
7-bromo-3H,4H-imidazo[2,1-f][1,2,4]triazin-4-one
- Product code: SSC-027257
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 | Shanghai | Inquiry |
1235374-52-3 / 7-bromo-3H-imidazo[2,1-f][1,2,4]triazin-4-one
Basic Information
CAS
1235374-52-3
Multi CAS
No
Molecular Formula
C5H3BrN4O
Molecular Weight
215.010000
Exact Mass
213.949020
SMILES
C1=C(N2C(=N1)C(=O)NC=N2)Br
InChI
InChI=1S/C5H3BrN4O/c6-3-1-7-4-5(11)8-2-9-10(3)4/h1-2H,(H,8,9,11)
InChIKey
DKCSUYGXMDMLOE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
4
H-bond donors
1
Molar refractivity
41.31
TPSA
63.05
LogP / Solubility
WLOGP
0.18
MLOGP
0.16
XLogP3
0.6
Consensus LogP
0.31
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.21
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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