CAS RN: 1314217-74-7
5-bromo-7-methylisobenzofuran-1(3H)-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260618 | 250mg / 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1314217-74-7
- Purity/Analytical Methods: >99.0%
1314217-74-7 / 5-bromo-7-methyl-3H-2-benzofuran-1-one
Basic Information
CAS
1314217-74-7
Multi CAS
No
Molecular Formula
C9H7BrO2
Molecular Weight
227.050000
Exact Mass
225.962940
SMILES
CC1=CC(=CC2=C1C(=O)OC2)Br
InChI
InChI=1S/C9H7BrO2/c1-5-2-7(10)3-6-4-12-9(11)8(5)6/h2-3H,4H2,1H3
InChIKey
VYIAUPMRIMWWJS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
2
Molar refractivity
48
TPSA
26.3
LogP / Solubility
WLOGP
2.43
MLOGP
2.14
XLogP3
2.4
Consensus LogP
2.32
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.15
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)
-2.38
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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