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 | Shanghai | Inquiry |
73790-00-8 / ethyl 2,2-difluoro-2-naphthalen-1-ylacetate
Basic Information
CAS
73790-00-8
Multi CAS
No
Molecular Formula
C14F2H12O2
Molecular Weight
250.240000
Exact Mass
250.080536
InChI
InChI=1S/C14H12F2O2/c1-2-18-13(17)14(15,16)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3
InChIKey
UQNFARFISCQQSS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
64.48
TPSA
26.3
LogP / Solubility
WLOGP
3.49
MLOGP
3.08
XLogP3
4.1
Consensus LogP
3.56
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly 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)
-1.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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alpha,alpha-Difluoro-1-naphthaleneacetic Acid
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1,2-Ethanedione, 1,2-bis[4-(trifluoromethyl)phenyl]-
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- Purity/Analytical method: >99.0%
![CAS 73790-11-1 2,2-Difluoro-2-[4-(trifluoromethyl)phenyl]acetic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/73790-11-1.gif)
![CAS 73790-20-2 1,2-Ethanedione, 1,2-bis[4-(trifluoromethyl)phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/73790-20-2.gif)