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 |
236736-21-3 / 4,5-difluoro-1H-benzimidazole
Basic Information
CAS
236736-21-3
Multi CAS
No
Molecular Formula
C7H4F2N2
Molecular Weight
154.120000
Exact Mass
154.034254
SMILES
C1=CC(=C(C2=C1NC=N2)F)F
InChI
InChI=1S/C7H4F2N2/c8-4-1-2-5-7(6(4)9)11-3-10-5/h1-3H,(H,10,11)
InChIKey
JNEWVMQNHBQHHL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
1
H-bond donors
1
Molar refractivity
36.01
TPSA
28.68
LogP / Solubility
WLOGP
1.84
MLOGP
1.61
XLogP3
1.7
Consensus LogP
1.72
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
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
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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