CAS RN: 188851-45-8
Propanoic acid, 2,2-dimethyl-, 4-iodophenyl ester
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.20260131 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS188851-45-8
- Purity/Analytical Methods: >99.0%
188851-45-8 / (4-iodophenyl) 2,2-dimethylpropanoate
Basic Information
CAS
188851-45-8
Multi CAS
No
Molecular Formula
C11H13IO2
Molecular Weight
304.120000
Exact Mass
303.996030
SMILES
CC(C)(C)C(=O)OC1=CC=C(C=C1)I
InChI
InChI=1S/C11H13IO2/c1-11(2,3)10(13)14-9-6-4-8(12)5-7-9/h4-7H,1-3H3
InChIKey
CCDARDPIQMLXII-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
64.25
TPSA
26.3
LogP / Solubility
WLOGP
3.24
MLOGP
2.87
XLogP3
3.7
Consensus LogP
3.27
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27
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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