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, 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.
212138-65-3 / 2,4-dichloro-1-(2,2-dibromoethenyl)benzene
Basic Information
CAS
212138-65-3
Multi CAS
No
Molecular Formula
C8H4Br2Cl2
Molecular Weight
330.830000
Exact Mass
329.803630
SMILES
C1=CC(=C(C=C1Cl)Cl)C=C(Br)Br
InChI
InChI=1S/C8H4Br2Cl2/c9-8(10)3-5-1-2-6(11)4-7(5)12/h1-4H
InChIKey
IFKQDGXARVJYNZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
Molar refractivity
62.29
TPSA
0.0000
LogP / Solubility
WLOGP
5.08
MLOGP
4.49
XLogP3
5
Consensus LogP
4.86
Log S (ESOL)
-5.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.15
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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