CAS RN: 512809-16-4
1H-Pyrazole-3,5-dicarboxylicacid,1-methyl-,5-ethylester(9CI)
- Product code: SSC-158101
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 | Shenzhen | Inquiry |
512809-16-4 / 5-ethoxycarbonyl-1-methylpyrazole-3-carboxylic acid
Basic Information
CAS
512809-16-4
Multi CAS
No
Molecular Formula
C8H10N2O4
Molecular Weight
198.180000
Exact Mass
198.064057
InChI
InChI=1S/C8H10N2O4/c1-3-14-8(13)6-4-5(7(11)12)9-10(6)2/h4H,3H2,1-2H3,(H,11,12)
InChIKey
JLSQQJCFVRBJAS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
46.12
TPSA
81.42
LogP / Solubility
WLOGP
0.3
MLOGP
0.26
XLogP3
0.6
Consensus LogP
0.39
Log S (ESOL)
-1.32
Class (ESOL)
Soluble
Log S (Ali)
-1.4
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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