CAS RN: 84547-93-3
4-BROMO-5-NITRO-1H-PYRAZOLE-3-CARBOXYLIC ACID
- Product code: SSC-192073
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: 10g
- 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 |
|---|---|---|---|---|
| 10g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
84547-93-3 / 4-bromo-5-nitro-1H-pyrazole-3-carboxylic acid
Basic Information
CAS
84547-93-3
Multi CAS
No
Molecular Formula
BC4H2O4Rn3
Molecular Weight
235.980000
Exact Mass
234.922870
InChI
InChI=1S/C4H2BrN3O4/c5-1-2(4(9)10)6-7-3(1)8(11)12/h(H,6,7)(H,9,10)
InChIKey
AYVPVIOGABUWIE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
39.9
TPSA
109.12
LogP / Solubility
WLOGP
0.78
MLOGP
0.69
XLogP3
0.9
Consensus LogP
0.79
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.08
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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