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CAS RN: 823225-66-7
Methyl 8-bromo-2,3-dihydrobenzo[b][1,4]dioxine-5-carboxylate
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-190506
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 | Shenzhen | Inquiry |
823225-66-7 / methyl 5-bromo-2,3-dihydro-1,4-benzodioxine-8-carboxylate
Basic Information
CAS
823225-66-7
Multi CAS
No
Molecular Formula
C10H9BRO4
Molecular Weight
273.080000
Exact Mass
271.968420
InChI
InChI=1S/C10H9BrO4/c1-13-10(12)6-2-3-7(11)9-8(6)14-4-5-15-9/h2-3H,4-5H2,1H3
InChIKey
GSCCQDGOXMZBRF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
56.47
TPSA
44.76
LogP / Solubility
WLOGP
2.01
MLOGP
1.77
XLogP3
2.2
Consensus LogP
1.99
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
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)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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