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: ≥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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
24085-34-5 / methyl 5-(2-bromoacetyl)-2-methoxybenzoate
Basic Information
CAS
24085-34-5
Multi CAS
No
Molecular Formula
C11H11BrO4
Molecular Weight
287.110000
Exact Mass
285.984070
SMILES
COC1=C(C=C(C=C1)C(=O)CBr)C(=O)OC
InChI
InChI=1S/C11H11BrO4/c1-15-10-4-3-7(9(13)6-12)5-8(10)11(14)16-2/h3-5H,6H2,1-2H3
InChIKey
GAURKYHGBCAWNK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
62.46
TPSA
52.6
LogP / Solubility
WLOGP
2.06
MLOGP
1.82
XLogP3
2.5
Consensus LogP
2.13
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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