CAS RN: 21120-76-3
4-(4-IODO-PHENOXY)-BENZOIC ACID METHYL ESTER
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-100787
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: 1g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
21120-76-3 / methyl 4-(4-iodophenoxy)benzoate
Basic Information
CAS
21120-76-3
Multi CAS
No
Molecular Formula
C14H11IO3
Molecular Weight
354.140000
Exact Mass
353.975290
SMILES
COC(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)I
InChI
InChI=1S/C14H11IO3/c1-17-14(16)10-2-6-12(7-3-10)18-13-8-4-11(15)5-9-13/h2-9H,1H3
InChIKey
GYYOBKIQEKKCMS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
77.01
TPSA
35.53
LogP / Solubility
WLOGP
3.87
MLOGP
3.42
XLogP3
4.5
Consensus LogP
3.93
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.13
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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