CAS RN: 85779-98-2
1,3-Dimethyl-5-iodopyrazole
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260316 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS85779-98-2
- Purity/Analytical Methods: >99.0%
85779-98-2 / 5-iodo-1,3-dimethylpyrazole
Basic Information
CAS
85779-98-2
Multi CAS
No
Molecular Formula
C5H7In2
Molecular Weight
222.030000
Exact Mass
221.965400
InChI
InChI=1S/C5H7IN2/c1-4-3-5(6)8(2)7-4/h3H,1-2H3
InChIKey
AEXAZEZTTPOFKW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.4
H-bond acceptors
2
Molar refractivity
40.66
TPSA
17.82
LogP / Solubility
WLOGP
1.33
MLOGP
1.18
XLogP3
1.3
Consensus LogP
1.27
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
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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