![CAS 896466-71-0 4-[[(1,1-diMethylethoxy)carbonyl]aMino]-1H-pyrazole-3-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/896466-71-0.gif)
CAS RN: 896466-71-0
4-[[(1,1-diMethylethoxy)carbonyl]aMino]-1H-pyrazole-3-carboxylic acid
- Product code: SSC-201689
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 |
896466-71-0 / 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrazole-5-carboxylic acid
Basic Information
CAS
896466-71-0
Multi CAS
No
Molecular Formula
C9H13N3O4
Molecular Weight
227.220000
Exact Mass
227.090606
InChI
InChI=1S/C9H13N3O4/c1-9(2,3)16-8(15)11-5-4-10-12-6(5)7(13)14/h4H,1-3H3,(H,10,12)(H,11,15)(H,13,14)
InChIKey
VPTXKOPDNQVXFD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
55.4
TPSA
104.31
LogP / Solubility
WLOGP
1.45
MLOGP
1.28
XLogP3
1.2
Consensus LogP
1.31
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
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)
-3.07
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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