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: 10g
- 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 |
|---|---|---|---|---|
| 10g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
697-91-6 / 2,6-dichlorocyclohexa-2,5-diene-1,4-dione
Basic Information
CAS
697-91-6
Multi CAS
Yes
Molecular Formula
C6H2CL2O2
Molecular Weight
176.980000
Exact Mass
175.943185
InChI
InChI=1S/C6H2Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H
InChIKey
JCARTGJGWCGSSU-UHFFFAOYSA-N
Physical Properties
Physical Description
Yellow powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
10
H-bond acceptors
2
Molar refractivity
37.89
TPSA
34.14
LogP / Solubility
WLOGP
1.38
MLOGP
1.21
XLogP3
1.7
Consensus LogP
1.43
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.96
Class (SILICOS-IT)
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)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
