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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
96145-98-1 / 2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
Basic Information
CAS
96145-98-1
Multi CAS
Yes
Molecular Formula
C10F3H7N2O
Molecular Weight
228.170000
Exact Mass
228.051047
InChI
InChI=1S/C10H7F3N2O/c11-10(12,13)8-6-9(16)15(14-8)7-4-2-1-3-5-7/h1-6,14H
InChIKey
PSQCMVQGPMFFCX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.39
TPSA
37.79
LogP / Solubility
WLOGP
2.18
MLOGP
1.93
XLogP3
2.4
Consensus LogP
2.17
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.08
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
![CAS 96149-00-7 1,2-CYCLOPROPANEDICARBOXYLIC ACID BIS [(1R, 2S, 5R)]-5-METHYL-2-(1-METHYLETHYL) molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
1,2-CYCLOPROPANEDICARBOXYLIC ACID BIS [(1R, 2S, 5R)]-5-METHYL-2-(1-METHYLETHYL)
- CAS RN: 96149-00-7
- Product Code: starshine_CAS96149-00-7
- Purity/Analytical method: >99.0%
-
(1S)-(+)-DIMENTHYL SUCCINATE
- CAS RN: 96149-05-2
- Product Code: starshine_CAS96149-05-2
- Purity/Analytical method: >99.0%
-
Benzenemethanol, alpha-methyl-4-nitro-, (alphaS)- (9CI)
- CAS RN: 96156-72-8
- Product Code: starshine_CAS96156-72-8
- Purity/Analytical method: >99.0%
-
-
(2R,4R)-(+)-2,4-BIS(DIPHENYLPHOSPHINO)PENTANE
- CAS RN: 96183-46-9
- Product Code: SSC-211914
-
![CAS 96149-00-7 1,2-CYCLOPROPANEDICARBOXYLIC ACID BIS [(1R, 2S, 5R)]-5-METHYL-2-(1-METHYLETHYL) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/96149-00-7.gif)
