CAS RN: 1036757-40-0
3-AMINO-5-FLUOROBENZAMIDE
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1036757-40-0
- Purity/Analytical Methods: >99.0%
1036757-40-0 / 3-amino-5-fluorobenzamide
3-Amino-5-fluorobenzamide | MFCD08447276 | Benzamide, 3-amino-5-fluoro-
Basic Information
CAS
1036757-40-0
Multi CAS
No
Molecular Formula
C7H7FN2O
Molecular Weight
154.140000
Exact Mass
154.054241
SMILES
C1=C(C=C(C=C1N)F)C(=O)N
InChI
InChI=1S/C7H7FN2O/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,9H2,(H2,10,11)
InChIKey
XEBNJYARAWCSGJ-UHFFFAOYSA-N
Synonyms
3-Amino-5-fluorobenzamide
MFCD08447276
Benzamide, 3-amino-5-fluoro-
3-Amino-5-fluoro-benzamide
3-amino-5-fluorobenzoylamine
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
39.33
TPSA
69.11
LogP / Solubility
WLOGP
0.51
MLOGP
0.44
XLogP3
0.2
Consensus LogP
0.38
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.19
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.2
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)
-3.3
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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