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 | Shanghai | Inquiry |
1082041-87-9 / 4-fluoro-5-iodo-1H-indazole
4-Fluoro-5-iodo-1H-indazole | MFCD11007929 | SCHEMBL22160446
Basic Information
CAS
1082041-87-9
Multi CAS
No
Molecular Formula
C7H4FIN2
Molecular Weight
262.020000
Exact Mass
261.940320
SMILES
C1=CC(=C(C2=C1NN=C2)F)I
InChI
InChI=1S/C7H4FIN2/c8-7-4-3-10-11-6(4)2-1-5(7)9/h1-3H,(H,10,11)
InChIKey
ZYMYYSVDKAMZHI-UHFFFAOYSA-N
Synonyms
4-Fluoro-5-iodo-1H-indazole
MFCD11007929
SCHEMBL22160446
CS-B1040
AKOS022182361
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.77
TPSA
28.68
LogP / Solubility
WLOGP
2.31
MLOGP
2.04
XLogP3
2.3
Consensus LogP
2.22
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68
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 RN: 1082042-20-3
- Product Code: SSC-009461
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![CAS 1082042-20-3 1H-Pyrrolo[3,2-c]pyridine, 7-broMo-4-Methyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1082042-20-3.gif)
