![CAS 61441-09-6 methyl 6-bromobenzo[d][1,3]dioxole-5-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/61441-09-6.gif)
CAS RN: 61441-09-6
methyl 6-bromobenzo[d][1,3]dioxole-5-carboxylate
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS61441-09-6
- Purity/Analytical Methods: >99.0%
61441-09-6 / methyl 6-bromo-1,3-benzodioxole-5-carboxylate
Basic Information
CAS
61441-09-6
Multi CAS
Yes
Molecular Formula
C9H7BRO4
Molecular Weight
259.050000
Exact Mass
257.952770
InChI
InChI=1S/C9H7BrO4/c1-12-9(11)5-2-7-8(3-6(5)10)14-4-13-7/h2-3H,4H2,1H3
InChIKey
OOWBNMSDTXJYGE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
51.6
TPSA
44.76
LogP / Solubility
WLOGP
1.96
MLOGP
1.74
XLogP3
2.3
Consensus LogP
2
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.09
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)
-2.91
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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