![CAS 1627926-81-1 4-(3-iodo-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethylisoxazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1627926-81-1.gif)
CAS RN: 1627926-81-1
4-(3-iodo-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethylisoxazole
- Product code: SSC-070174
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 | Hong Kong | Inquiry |
1627926-81-1 / 4-(3-iodo-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole
Basic Information
CAS
1627926-81-1
Multi CAS
No
Molecular Formula
C12H10IN3O
Molecular Weight
339.130000
Exact Mass
338.986860
SMILES
CC1=C(C(=NO1)C)C2=CC3=C(C(=CN3)I)N=C2
InChI
InChI=1S/C12H10IN3O/c1-6-11(7(2)17-16-6)8-3-10-12(15-4-8)9(13)5-14-10/h3-5,14H,1-2H3
InChIKey
VPMQATPKTRVTSS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
14
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.78
TPSA
54.71
LogP / Solubility
WLOGP
3.44
MLOGP
3.04
XLogP3
2.6
Consensus LogP
3.03
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
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
No
Log Kp (skin permeation)
-2.35
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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