CAS RN: 1227611-94-0
4-(4-iodopyrazol-1-yl)cyclohexanone
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.20251126 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1227611-94-0
- Purity/Analytical Methods: >99.0%
1227611-94-0 / 4-(4-iodopyrazol-1-yl)cyclohexan-1-one
Basic Information
CAS
1227611-94-0
Multi CAS
No
Molecular Formula
C9H11IN2O
Molecular Weight
290.100000
Exact Mass
289.991610
SMILES
C1CC(=O)CCC1N2C=C(C=N2)I
InChI
InChI=1S/C9H11IN2O/c10-7-5-11-12(6-7)8-1-3-9(13)4-2-8/h5-6,8H,1-4H2
InChIKey
FJDBEHZCSTWVAR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
57.46
TPSA
34.89
LogP / Solubility
WLOGP
2.17
MLOGP
1.92
XLogP3
1
Consensus LogP
1.7
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly 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)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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