CAS RN: 36826-30-9
Benzofuran, 4-bromo-5-methoxy-
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS36826-30-9
- Purity/Analytical Methods: >99.0%
36826-30-9 / 4-bromo-5-methoxy-1-benzofuran
Basic Information
CAS
36826-30-9
Multi CAS
Yes
Molecular Formula
C9H7BRO2
Molecular Weight
227.050000
Exact Mass
225.962940
InChI
InChI=1S/C9H7BrO2/c1-11-8-3-2-7-6(9(8)10)4-5-12-7/h2-5H,1H3
InChIKey
JTXHHUAASZOKGT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.47
TPSA
22.37
LogP / Solubility
WLOGP
3.2
MLOGP
2.82
XLogP3
3
Consensus LogP
3.01
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
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
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.83
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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