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 |
59301-25-6 / 5-(2-bromophenyl)-1H-1,2,4-triazol-3-amine
Basic Information
CAS
59301-25-6
Multi CAS
No
Molecular Formula
BC8H7Rn4
Molecular Weight
239.070000
Exact Mass
237.985410
InChI
InChI=1S/C8H7BrN4/c9-6-4-2-1-3-5(6)7-11-8(10)13-12-7/h1-4H,(H3,10,11,12,13)
InChIKey
CXRHBUWCLZAXAC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
53.93
TPSA
67.59
LogP / Solubility
WLOGP
1.82
MLOGP
1.6
XLogP3
2
Consensus LogP
1.81
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
2-(Benzofuran-2-yl)propan-2-ol
- CAS RN: 59302-96-4
- Product Code: starshine_CAS59302-96-4
- Purity/Analytical method: >99.0%
-
-
2-Methyl-5-propionylthiophene
- CAS RN: 59303-13-8
- Product Code: starshine_CAS59303-13-8
- Purity/Analytical method: >99.0%
-
-
-
