CAS RN: 447463-83-4
1-(Bromomethyl)-2-fluoro-3-iodobenzene, alpha-Bromo-2-fluoro-3-iodotoluene
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS447463-83-4
- Purity/Analytical Methods: >99.0%
447463-83-4 / 1-(bromomethyl)-2-fluoro-3-iodobenzene
Basic Information
CAS
447463-83-4
Multi CAS
No
Molecular Formula
BC7H5IRf
Molecular Weight
314.920000
Exact Mass
313.860340
InChI
InChI=1S/C7H5BrFI/c8-4-5-2-1-3-6(10)7(5)9/h1-3H,4H2
InChIKey
IXGDCKOOLQXQRS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
51.75
TPSA
0.0000
LogP / Solubility
WLOGP
3.33
MLOGP
2.94
XLogP3
3.2
Consensus LogP
3.16
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
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
No
Log Kp (skin permeation)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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