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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
90034-85-8 / ethyl 3-(2-iodophenyl)-3-oxopropanoate
Basic Information
CAS
90034-85-8
Multi CAS
Yes
Molecular Formula
C11H11IO3
Molecular Weight
318.110000
Exact Mass
317.975290
InChI
InChI=1S/C11H11IO3/c1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3
InChIKey
RMXYWHBYIQLPGY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
64.74
TPSA
43.37
LogP / Solubility
WLOGP
2.43
MLOGP
2.15
XLogP3
2.6
Consensus LogP
2.39
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.22
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)
-2.94
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
Customers Also Viewed
-
-
-
2,2-Dimethyl-tetrahydro-pyran-4-ylamine hydrochloride
- CAS RN: 90048-31-0
- Product Code: SSC-202440
-
-
-
5-Hexenylmethyl dichlorosilane
- CAS RN: 90054-19-6
- Product Code: starshine_CAS90054-19-6
- Purity/Analytical method: >99.0%
