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 |
13082-48-9 / [4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
Basic Information
CAS
13082-48-9
Multi CAS
No
Molecular Formula
C20H18O4
Molecular Weight
322.400000
Exact Mass
322.120509
SMILES
CC(=C)C(=O)OC1=CC=C(C=C1)C2=CC=C(C=C2)OC(=O)C(=C)C
InChI
InChI=1S/C20H18O4/c1-13(2)19(21)23-17-9-5-15(6-10-17)16-7-11-18(12-8-16)24-20(22)14(3)4/h5-12H,1,3H2,2,4H3
InChIKey
HVTJQICZTQZLSK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.1
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
92.78
TPSA
52.6
LogP / Solubility
WLOGP
4.32
MLOGP
3.81
XLogP3
5
Consensus LogP
4.38
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.94
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
