CAS RN: 1612219-56-3
5-Acetyl-2-bromobenzoic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250123 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-068925
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 | Beijing | Inquiry |
1612219-56-3 / 5-acetyl-2-bromobenzoic acid
Basic Information
CAS
1612219-56-3
Multi CAS
No
Molecular Formula
C9H7BrO3
Molecular Weight
243.050000
Exact Mass
241.957860
SMILES
CC(=O)C1=CC(=C(C=C1)Br)C(=O)O
InChI
InChI=1S/C9H7BrO3/c1-5(11)6-2-3-8(10)7(4-6)9(12)13/h2-4H,1H3,(H,12,13)
InChIKey
NTDNLRNROTVOPI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.11
TPSA
54.37
LogP / Solubility
WLOGP
2.35
MLOGP
2.07
XLogP3
2.7
Consensus LogP
2.37
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-2.53
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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