![CAS 2057507-56-7 4H-Pyrrolo[1,2-b]pyrazole, 3-bromo-5,6-dihydro-5,5-dimethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2057507-56-7.png)
CAS RN: 2057507-56-7
4H-Pyrrolo[1,2-b]pyrazole, 3-bromo-5,6-dihydro-5,5-dimethyl-
- Product code: SSC-096919
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
2057507-56-7 / 3-bromo-5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazole
Basic Information
CAS
2057507-56-7
Multi CAS
No
Molecular Formula
C8H11BrN2
Molecular Weight
215.090000
Exact Mass
214.010560
SMILES
CC1(CC2=C(C=NN2C1)Br)C
InChI
InChI=1S/C8H11BrN2/c1-8(2)3-7-6(9)4-10-11(7)5-8/h4H,3,5H2,1-2H3
InChIKey
QXHPGMLRFVKANA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.62
H-bond acceptors
2
Molar refractivity
47.41
TPSA
17.82
LogP / Solubility
WLOGP
2.23
MLOGP
1.96
XLogP3
2.1
Consensus LogP
2.1
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
Class (SILICOS-IT)
Moderately 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)
-2.45
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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