![CAS 512809-42-6 5-[(4-CHLORO-3-NITRO-1H-PYRAZOL-1-YL)METHYL]-2-FURALDEHYDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/512809-42-6.gif)
CAS RN: 512809-42-6
5-[(4-CHLORO-3-NITRO-1H-PYRAZOL-1-YL)METHYL]-2-FURALDEHYDE
- Product code: SSC-158102
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 | Hong Kong | Inquiry |
512809-42-6 / 5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde
Basic Information
CAS
512809-42-6
Multi CAS
No
Molecular Formula
C9H6CLN3O4
Molecular Weight
255.610000
Exact Mass
255.004683
InChI
InChI=1S/C9H6ClN3O4/c10-8-4-12(11-9(8)13(15)16)3-6-1-2-7(5-14)17-6/h1-2,4-5H,3H2
InChIKey
GMOIDBNEMSRTQN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
57.09
TPSA
91.17
LogP / Solubility
WLOGP
1.9
MLOGP
1.68
XLogP3
1.5
Consensus LogP
1.69
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
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)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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