CAS RN: 1627924-17-7
3-Iodo-1-(tetrahydro-pyran-2-yl)-1H-pyrazole-4-carboxylic acid
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.20250808 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1627924-17-7
- Purity/Analytical Methods: >99.0%
1627924-17-7 / 3-iodo-1-(oxan-2-yl)pyrazole-4-carboxylic acid
Basic Information
CAS
1627924-17-7
Multi CAS
No
Molecular Formula
C9H11IN2O3
Molecular Weight
322.100000
Exact Mass
321.981440
SMILES
C1CCOC(C1)N2C=C(C(=N2)I)C(=O)O
InChI
InChI=1S/C9H11IN2O3/c10-8-6(9(13)14)5-12(11-8)7-3-1-2-4-15-7/h5,7H,1-4H2,(H,13,14)
InChIKey
BKPIZSKNOJQQDA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
60.74
TPSA
64.35
LogP / Solubility
WLOGP
1.89
MLOGP
1.67
XLogP3
1.2
Consensus LogP
1.58
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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)
-3.35
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
2
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