CAS RN: 288083-62-5
1H-pyrazole-1,4-dicarboxylic acid, 1-(1,1-dimethylethyl) ester
- Product code: SSC-130537
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
288083-62-5 / 1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-4-carboxylic acid
Basic Information
CAS
288083-62-5
Multi CAS
Yes
Molecular Formula
C9H12N2O4
Molecular Weight
212.200000
Exact Mass
212.079707
InChI
InChI=1S/C9H12N2O4/c1-9(2,3)15-8(14)11-5-6(4-10-11)7(12)13/h4-5H,1-3H3,(H,12,13)
InChIKey
MBOVQMUHVMCMPG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
50.82
TPSA
81.42
LogP / Solubility
WLOGP
1.36
MLOGP
1.2
XLogP3
1
Consensus LogP
1.19
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
Class (SILICOS-IT)
Moderately 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)
-3.05
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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