CAS RN: 735-06-8
2′-FLUORO-2-METHYLAMINO-5-NITROBENZOPHENONE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS735-06-8
- Purity/Analytical Methods: >99.0%
735-06-8 / (2-fluorophenyl)-[2-(methylamino)-5-nitrophenyl]methanone
Basic Information
CAS
735-06-8
Multi CAS
Yes
Molecular Formula
C14FH11N2O3
Molecular Weight
274.250000
Exact Mass
274.075370
InChI
InChI=1S/C14H11FN2O3/c1-16-13-7-6-9(17(19)20)8-11(13)14(18)10-4-2-3-5-12(10)15/h2-8,16H,1H3
InChIKey
GVXPKRIRHDRCGY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
72.48
TPSA
72.24
LogP / Solubility
WLOGP
3.01
MLOGP
2.65
XLogP3
3.7
Consensus LogP
3.12
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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