CAS RN: 196597-67-8
Ethyl 3-(7-Bromo-2,3-dihydro-1-benzofuran-5-yl)propanoate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260301 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS196597-67-8
- Purity/Analytical Methods: >99.0%
196597-67-8 / ethyl 3-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)propanoate
Basic Information
CAS
196597-67-8
Multi CAS
No
Molecular Formula
C13H15BrO3
Molecular Weight
299.160000
Exact Mass
298.020460
SMILES
CCOC(=O)CCC1=CC2=C(C(=C1)Br)OCC2
InChI
InChI=1S/C13H15BrO3/c1-2-16-12(15)4-3-9-7-10-5-6-17-13(10)11(14)8-9/h7-8H,2-6H2,1H3
InChIKey
UNEPEIYBFPORDK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
68.3
TPSA
35.53
LogP / Solubility
WLOGP
2.88
MLOGP
2.55
XLogP3
3.1
Consensus LogP
2.84
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly 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)
-2.5
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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