CAS RN: 22214-42-2
(E)-4-(4-Hydroxy-3-methoxyphenyl)-3-buten-2-one
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
- Product code: SSC-106805
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 |
22214-42-2 / (E)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one
Basic Information
CAS
22214-42-2
Multi CAS
No
Molecular Formula
C11H12O3
Molecular Weight
192.210000
Exact Mass
192.078644
SMILES
CC(=O)/C=C/C1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3/b4-3+
InChIKey
AFWKBSMFXWNGRE-ONEGZZNKSA-N
Physical Properties
Physical Description
Yellowish, needle like crystals, sweet warm and tenacious odour
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.37
TPSA
46.53
LogP / Solubility
WLOGP
2
MLOGP
1.76
XLogP3
1.7
Consensus LogP
1.82
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately 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)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
