CAS RN: 459-64-3
4-Methoxybenzenediazonium Tetrafluoroborate
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: ICTM2636
- Purity/Analytical Methods: >98.0%(HPLC)
459-64-3 / 4-methoxybenzenediazonium tetrafluoroborate
Basic Information
CAS
459-64-3
Multi CAS
Yes
Molecular Formula
BC7F4H7N2O
Molecular Weight
221.950000
Exact Mass
222.058756
InChI
InChI=1S/C7H7N2O.BF4/c1-10-7-4-2-6(9-8)3-5-7;2-1(3,4)5/h2-5H,1H3;/q+1;-1
InChIKey
BYGWNWAFXUPZHI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
47.92
TPSA
37.38
LogP / Solubility
WLOGP
3.48
MLOGP
3.06
XLogP3
3.48
Consensus LogP
3.34
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly 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)
-1.6
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
1.5
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