CAS RN: 1824090-49-4
2-(2,4-Difluoro-phenyl)-3H-imidazole-4-carbaldehyde
- Product code: SSC-084180
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 |
1824090-49-4 / 2-(2,4-difluorophenyl)-1H-imidazole-5-carbaldehyde
Basic Information
CAS
1824090-49-4
Multi CAS
No
Molecular Formula
C10H6F2N2O
Molecular Weight
208.160000
Exact Mass
208.044819
SMILES
C1=CC(=C(C=C1F)F)C2=NC=C(N2)C=O
InChI
InChI=1S/C10H6F2N2O/c11-6-1-2-8(9(12)3-6)10-13-4-7(5-15)14-10/h1-5H,(H,13,14)
InChIKey
XMCHOTZPKDRZEA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.33
TPSA
45.75
LogP / Solubility
WLOGP
2.17
MLOGP
1.91
XLogP3
1.7
Consensus LogP
1.93
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
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)
-2.45
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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