CAS RN: 685126-90-3
methyl 5-bromo-2-(2-propynyloxy)benzenecarboxylate
- Product code: SSC-178249
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 | Hong Kong | Inquiry |
685126-90-3 / methyl 5-bromo-2-prop-2-ynoxybenzoate
Basic Information
CAS
685126-90-3
Multi CAS
No
Molecular Formula
C11H9BRO3
Molecular Weight
269.090000
Exact Mass
267.973510
InChI
InChI=1S/C11H9BrO3/c1-3-6-15-10-5-4-8(12)7-9(10)11(13)14-2/h1,4-5,7H,6H2,2H3
InChIKey
HJPRARUAILLJJE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
59.81
TPSA
35.53
LogP / Solubility
WLOGP
2.25
MLOGP
1.99
XLogP3
2.6
Consensus LogP
2.28
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-2.77
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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