CAS RN: 69491-64-1
3-FLUORO-BENZAMIDINE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS69491-64-1
- Purity/Analytical Methods: >99.0%
69491-64-1 / 3-fluorobenzenecarboximidamide
Basic Information
CAS
69491-64-1
Multi CAS
Yes
Molecular Formula
C7FH7N2
Molecular Weight
138.140000
Exact Mass
138.059326
InChI
InChI=1S/C7H7FN2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H3,9,10)
InChIKey
SOYGDYKLWFRCGI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
37.42
TPSA
49.87
LogP / Solubility
WLOGP
1.11
MLOGP
0.97
XLogP3
1
Consensus LogP
1.03
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
Class (SILICOS-IT)
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)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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