CAS RN: 2164-34-3
2-Bromomethyl-1,4-benzodioxane
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTB2349
- Purity/Analytical Methods: >98.0%(GC)(T)
2164-34-3 / 3-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
Basic Information
CAS
2164-34-3
Multi CAS
No
Molecular Formula
C9H9BrO2
Molecular Weight
229.070000
Exact Mass
227.978590
SMILES
C1C(OC2=CC=CC=C2O1)CBr
InChI
InChI=1S/C9H9BrO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6H2
InChIKey
QYLFKNVZIFTCIY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.15
TPSA
18.46
LogP / Solubility
WLOGP
2.22
MLOGP
1.96
XLogP3
2.5
Consensus LogP
2.23
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.11
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)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
