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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
1133798-41-0 / 2,4,6-tris(3,4-dichlorophenyl)-1,3,5,2,4,6-trioxatriborinane
2,4,6-Tris(3,4-dichlorophenyl)boroxin | 2,4,6-tris(3,4-dichlorophenyl)-1,3,5,2,4,6-trioxatriborinane | MFCD10000954
Basic Information
CAS
1133798-41-0
Multi CAS
No
Molecular Formula
C18H9B3Cl6O3
Molecular Weight
518.400000
Exact Mass
517.893251
SMILES
B1(OB(OB(O1)C2=CC(=C(C=C2)Cl)Cl)C3=CC(=C(C=C3)Cl)Cl)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C18H9B3Cl6O3/c22-13-4-1-10(7-16(13)25)19-28-20(11-2-5-14(23)17(26)8-11)30-21(29-19)12-3-6-15(24)18(27)9-12/h1-9H
InChIKey
ACMLOUSDQIZBAK-UHFFFAOYSA-N
Synonyms
2,4,6-Tris(3,4-dichlorophenyl)boroxin
2,4,6-tris(3,4-dichlorophenyl)-1,3,5,2,4,6-trioxatriborinane
MFCD10000954
C18H9B3Cl6O3
SCHEMBL623106
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
128.8
TPSA
27.69
LogP / Solubility
WLOGP
5.16
MLOGP
4.58
XLogP3
5.16
Consensus LogP
4.97
Log S (ESOL)
-6.55
Class (ESOL)
Insoluble
Log S (Ali)
-7.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.67
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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