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: ≥97%
- 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 | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
22711-23-5 / 1-(4-chlorophenyl)-2-phenylethane-1,2-dione
Basic Information
CAS
22711-23-5
Multi CAS
No
Molecular Formula
C14H9ClO2
Molecular Weight
244.670000
Exact Mass
244.029107
SMILES
C1=CC=C(C=C1)C(=O)C(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H9ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9H
InChIKey
QDCKVAZDINMMHO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
66.56
TPSA
34.14
LogP / Solubility
WLOGP
3.41
MLOGP
3
XLogP3
4
Consensus LogP
3.47
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
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)
-1.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
