CAS RN: 196597-75-8
Ethyl 3-(6,7-Dibromo-2,3-dihydro-1-benzofuran-5-yl)propanoate
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260604 | 25mg / 100mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS196597-75-8
- Purity/Analytical Methods: >99.0%
196597-75-8 / ethyl 3-(6,7-dibromo-2,3-dihydro-1-benzofuran-5-yl)propanoate
Basic Information
CAS
196597-75-8
Multi CAS
No
Molecular Formula
C13H14Br2O3
Molecular Weight
378.060000
Exact Mass
377.928920
SMILES
CCOC(=O)CCC1=C(C(=C2C(=C1)CCO2)Br)Br
InChI
InChI=1S/C13H14Br2O3/c1-2-17-10(16)4-3-8-7-9-5-6-18-13(9)12(15)11(8)14/h7H,2-6H2,1H3
InChIKey
NHSSAHHBURYWBD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
76
TPSA
35.53
LogP / Solubility
WLOGP
3.64
MLOGP
3.23
XLogP3
3.8
Consensus LogP
3.56
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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