CAS RN: 956438-19-0
3-(1-ISOBUTYL-3,5-DIMETHYL-1H-PYRAZOL-4-YL)PROPANOIC ACID
- Product code: SSC-211169
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 |
956438-19-0 / 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid
Basic Information
CAS
956438-19-0
Multi CAS
No
Molecular Formula
C12H20N2O2
Molecular Weight
224.300000
Exact Mass
224.152478
InChI
InChI=1S/C12H20N2O2/c1-8(2)7-14-10(4)11(9(3)13-14)5-6-12(15)16/h8H,5-7H2,1-4H3,(H,15,16)
InChIKey
OERBTSVZNYTLRW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.5
TPSA
55.12
LogP / Solubility
WLOGP
2.17
MLOGP
1.92
XLogP3
2.1
Consensus LogP
2.06
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55
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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![CAS 956440-43-0 Cyclopropanecarboxylic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-, (1R,2R)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/956440-43-0.gif)
![CAS 956460-96-1 4-Piperidinecarboxylicacid,4-[[(1,1-diMethylethoxy)carbonyl]aMino]-1-(7H-pyrrolo[2,3-d]pyriMidin-4-yl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/956460-96-1.gif)