![CAS 1398534-56-9 3-Iodo-1-methyl-4-nitro-1H-pyrrolo[2,3-b]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1398534-56-9(2).gif)
CAS RN: 1398534-56-9
3-Iodo-1-methyl-4-nitro-1H-pyrrolo[2,3-b]pyridine
- Product code: SSC-050366
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 | Shenzhen | Inquiry |
1398534-56-9 / 3-iodo-1-methyl-4-nitropyrrolo[2,3-b]pyridine
Basic Information
CAS
1398534-56-9
Multi CAS
No
Molecular Formula
C8H6IN3O2
Molecular Weight
303.060000
Exact Mass
302.950470
SMILES
CN1C=C(C2=C(C=CN=C21)[N+](=O)[O-])I
InChI
InChI=1S/C8H6IN3O2/c1-11-4-5(9)7-6(12(13)14)2-3-10-8(7)11/h2-4H,1H3
InChIKey
IBSQIBJAAZAPON-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
60.09
TPSA
60.96
LogP / Solubility
WLOGP
2.09
MLOGP
1.85
XLogP3
1.7
Consensus LogP
1.88
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-3.09
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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![CAS 1398534-61-6 3-Chloro-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1398534-61-6(2).gif)
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