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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
501902-20-1 / 3-(3,4-dichlorophenyl)-1,2-oxazol-5-amine
Basic Information
CAS
501902-20-1
Multi CAS
No
Molecular Formula
C9H6CL2N2O
Molecular Weight
229.060000
Exact Mass
227.985718
InChI
InChI=1S/C9H6Cl2N2O/c10-6-2-1-5(3-7(6)11)8-4-9(12)14-13-8/h1-4H,12H2
InChIKey
VGDBBBFWDYLZRY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.37
TPSA
52.05
LogP / Solubility
WLOGP
3.23
MLOGP
2.85
XLogP3
2.9
Consensus LogP
2.99
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
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)
-1.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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