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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
21732-93-4 / 3,6-dichlorobenzene-1,2-diamine
Basic Information
CAS
21732-93-4
Multi CAS
No
Molecular Formula
C6H6Cl2N2
Molecular Weight
177.030000
Exact Mass
175.990804
SMILES
C1=CC(=C(C(=C1Cl)N)N)Cl
InChI
InChI=1S/C6H6Cl2N2/c7-3-1-2-4(8)6(10)5(3)9/h1-2H,9-10H2
InChIKey
GCGFESBSSZSYHD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.29
TPSA
52.04
LogP / Solubility
WLOGP
2.16
MLOGP
1.9
XLogP3
2.1
Consensus LogP
2.05
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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)
-2.27
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
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