CAS RN: 90507-35-0
1,2,5-Oxadiazole-3-carboxaldehyde, 4-methyl- (9CI)
- Product code: SSC-203027
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 | Beijing | Inquiry |
90507-35-0 / 4-methyl-1,2,5-oxadiazole-3-carbaldehyde
Basic Information
CAS
90507-35-0
Multi CAS
No
Molecular Formula
C4H4N2O2
Molecular Weight
112.090000
Exact Mass
112.027277
InChI
InChI=1S/C4H4N2O2/c1-3-4(2-7)6-8-5-3/h2H,1H3
InChIKey
BOCWXHPOWMHHPR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
24.42
TPSA
55.99
LogP / Solubility
WLOGP
0.19
MLOGP
0.16
XLogP3
-0.1
Consensus LogP
0.08
Log S (ESOL)
-1.05
Class (ESOL)
Soluble
Log S (Ali)
-0.62
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.67
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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