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 | Hong Kong | Inquiry |
188774-55-2 / 5-bromo-2-chlorobenzamide
Basic Information
CAS
188774-55-2
Multi CAS
No
Molecular Formula
C7H5BrClNO
Molecular Weight
234.480000
Exact Mass
232.924300
SMILES
C1=CC(=C(C=C1Br)C(=O)N)Cl
InChI
InChI=1S/C7H5BrClNO/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H2,10,11)
InChIKey
UZELTISECDSPNW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.67
TPSA
43.09
LogP / Solubility
WLOGP
2.2
MLOGP
1.94
XLogP3
2.2
Consensus LogP
2.11
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly 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)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 188780-28-1 (3aS,3a’S,8aR,8a’R)-2,2′-(1,3-Dihydro-2H-inden-2-ylidene)bis[3a,8a-dihydro-8H-indeno[1,2-d]oxazole] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/188780-28-1.gif)
