![CAS 2057506-89-3 3-IODO-5,6-DIHYDRO-4H-PYRROLO[1,2-B]PYRAZOLE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2057506-89-3.png)
CAS RN: 2057506-89-3
3-IODO-5,6-DIHYDRO-4H-PYRROLO[1,2-B]PYRAZOLE
- Product code: SSC-096916
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 |
2057506-89-3 / 3-iodo-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
Basic Information
CAS
2057506-89-3
Multi CAS
No
Molecular Formula
C6H7IN2
Molecular Weight
234.040000
Exact Mass
233.965400
SMILES
C1CC2=C(C=NN2C1)I
InChI
InChI=1S/C6H7IN2/c7-5-4-8-9-3-1-2-6(5)9/h4H,1-3H2
InChIKey
QMOBFGMPECXXQI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.5
H-bond acceptors
2
Molar refractivity
43.27
TPSA
17.82
LogP / Solubility
WLOGP
1.43
MLOGP
1.27
XLogP3
1.2
Consensus LogP
1.3
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
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)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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