![CAS 1636161-67-5 5-Bromo-7-methylimidazo[5,1-f][1,2,4]triazin-4(1H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1636161-67-5.gif)
CAS RN: 1636161-67-5
5-Bromo-7-methylimidazo[5,1-f][1,2,4]triazin-4(1H)-one
- Product code: SSC-071068
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 |
1636161-67-5 / 5-bromo-7-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
Basic Information
CAS
1636161-67-5
Multi CAS
No
Molecular Formula
C6H5BrN4O
Molecular Weight
229.030000
Exact Mass
227.964670
SMILES
CC1=NC(=C2N1N=CNC2=O)Br
InChI
InChI=1S/C6H5BrN4O/c1-3-10-5(7)4-6(12)8-2-9-11(3)4/h2H,1H3,(H,8,9,12)
InChIKey
PGJPQBGHVMBCKR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.17
H-bond acceptors
4
H-bond donors
1
Molar refractivity
46.04
TPSA
63.05
LogP / Solubility
WLOGP
0.49
MLOGP
0.43
XLogP3
1
Consensus LogP
0.64
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
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)
-3.77
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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