CAS RN: 2703756-39-0
methyl 5-bromo-2-((2-methoxy-2-oxoethoxy)methyl)benzoate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250319 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2703756-39-0
- Purity/Analytical Methods: >99.0%
2703756-39-0 / methyl 5-bromo-2-[(2-methoxy-2-oxoethoxy)methyl]benzoate
Basic Information
CAS
2703756-39-0
Multi CAS
No
Molecular Formula
C12H13BrO5
Molecular Weight
317.130000
Exact Mass
315.994640
SMILES
COC(=O)COCC1=C(C=C(C=C1)Br)C(=O)OC
InChI
InChI=1S/C12H13BrO5/c1-16-11(14)7-18-6-8-3-4-9(13)5-10(8)12(15)17-2/h3-5H,6-7H2,1-2H3
InChIKey
XMYSKDLSJJGCJS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
67.15
TPSA
61.83
LogP / Solubility
WLOGP
1.93
MLOGP
1.71
XLogP3
2
Consensus LogP
1.88
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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)
-3.29
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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