![CAS 512809-60-8 [3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/512809-60-8.gif)
CAS RN: 512809-60-8
[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetic acid
- Product code: SSC-158106
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 | Beijing | Inquiry |
512809-60-8 / 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid
Basic Information
CAS
512809-60-8
Multi CAS
No
Molecular Formula
C7F4H6N2O2
Molecular Weight
226.130000
Exact Mass
226.036540
InChI
InChI=1S/C7H6F4N2O2/c8-6(9)3-1-4(7(10)11)13(12-3)2-5(14)15/h1,6-7H,2H2,(H,14,15)
InChIKey
TXIOULNLSCTYNR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.78
TPSA
55.12
LogP / Solubility
WLOGP
1.84
MLOGP
1.62
XLogP3
1.2
Consensus LogP
1.55
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
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)
-2.79
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 512809-90-4 1-[(2-Chloro-6-fluoro-phenyl)methyl]pyrazol-3-amine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/512809-90-4.gif)
