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 |
1000578-25-5 / 1,3-dibromo-5-tert-butyl-2-chlorobenzene
1000578-25-5 | 4-Chloro-3,5-dibromo-tert-butylbenzene | 1,3-Dibromo-5-(tert-butyl)-2-chlorobenzene
Basic Information
CAS
1000578-25-5
Multi CAS
No
Molecular Formula
C10H11Br2Cl
Molecular Weight
326.450000
Exact Mass
325.889550
SMILES
CC(C)(C)C1=CC(=C(C(=C1)Br)Cl)Br
InChI
InChI=1S/C10H11Br2Cl/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h4-5H,1-3H3
InChIKey
WMMPUKCLMBOGTC-UHFFFAOYSA-N
Synonyms
1000578-25-5
4-Chloro-3,5-dibromo-tert-butylbenzene
1,3-Dibromo-5-(tert-butyl)-2-chlorobenzene
MFCD09878148
1,3-dibromo-5-tert-butyl-2-chlorobenzene
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
Molar refractivity
65.55
TPSA
0.0000
LogP / Solubility
WLOGP
5.16
MLOGP
4.56
XLogP3
5.6
Consensus LogP
5.11
Log S (ESOL)
-5.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.07
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)
-1.05
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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