CAS RN: 672292-97-6
methyl 4-(acetylamino)-2-chloro-5-iodobenzoate
- Product code: SSC-176872
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 | Shanghai | Inquiry |
672292-97-6 / methyl 4-acetamido-2-chloro-5-iodobenzoate
Basic Information
CAS
672292-97-6
Multi CAS
No
Molecular Formula
C11H9LiNO3
Molecular Weight
353.540000
Exact Mass
352.931570
InChI
InChI=1S/C10H9ClINO3/c1-5(14)13-9-4-7(11)6(3-8(9)12)10(15)16-2/h3-4H,1-2H3,(H,13,14)
InChIKey
CIGRRTUPLGBKEU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.81
TPSA
55.4
LogP / Solubility
WLOGP
2.69
MLOGP
2.39
XLogP3
2.2
Consensus LogP
2.43
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.97
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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