CAS RN: 1334499-90-9
ethyl 5,7-difluoro-3-iodo-1H-indole-2-carboxylate
- Product code: SSC-040216
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1334499-90-9 / ethyl 5,7-difluoro-3-iodo-1H-indole-2-carboxylate
Basic Information
CAS
1334499-90-9
Multi CAS
No
Molecular Formula
C11H8F2INO2
Molecular Weight
351.090000
Exact Mass
350.956780
SMILES
CCOC(=O)C1=C(C2=C(N1)C(=CC(=C2)F)F)I
InChI
InChI=1S/C11H8F2INO2/c1-2-17-11(16)10-8(14)6-3-5(12)4-7(13)9(6)15-10/h3-4,15H,2H2,1H3
InChIKey
MYSHVVLTGACSTO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.89
TPSA
42.09
LogP / Solubility
WLOGP
3.23
MLOGP
2.86
XLogP3
3.5
Consensus LogP
3.2
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.57
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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