CAS RN: 512809-77-7
5-(3,5-DIMETHYL-4-NITRO-PYRAZOL-1-YLMETHYL)-FURAN-2-CARBALDEHYDE
- Product code: SSC-158107
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ＞95% | 0 Out of Stock | Shanghai | Inquiry |
512809-77-7 / 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde
Basic Information
CAS
512809-77-7
Multi CAS
No
Molecular Formula
C11H11N3O4
Molecular Weight
249.220000
Exact Mass
249.074956
InChI
InChI=1S/C11H11N3O4/c1-7-11(14(16)17)8(2)13(12-7)5-9-3-4-10(6-15)18-9/h3-4,6H,5H2,1-2H3
InChIKey
IJNGVKGADNONOL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
61.55
TPSA
91.17
LogP / Solubility
WLOGP
1.86
MLOGP
1.64
XLogP3
1.4
Consensus LogP
1.63
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92
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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