CAS RN: 797054-17-2
(E)-(4R)-4,5-Isopropylidene-dioxy-1-(2-hydroxy-5-fluorophenyl)propenone
- Product code: SSC-188828
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 | Hong Kong | Inquiry |
797054-17-2 / (E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one
Basic Information
CAS
797054-17-2
Multi CAS
No
Molecular Formula
C14FH15O4
Molecular Weight
266.260000
Exact Mass
266.095437
InChI
InChI=1S/C14H15FO4/c1-14(2)18-8-10(19-14)4-6-13(17)11-7-9(15)3-5-12(11)16/h3-7,10,16H,8H2,1-2H3/b6-4+/t10-/m1/s1
InChIKey
OCAUBPXDJKAXMH-DFVUYQKZSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.44
TPSA
55.76
LogP / Solubility
WLOGP
2.42
MLOGP
2.14
XLogP3
2.4
Consensus LogP
2.32
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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