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CAS 913287-12-4 5-Fluoro-7-nitroindole-2-carboxylic acid ethyl ester molecular structure lightbox
CAS RN: 913287-12-4

5-Fluoro-7-nitroindole-2-carboxylic acid ethyl ester

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250519 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS913287-12-4
  • Purity/Analytical Methods: >99.0%
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913287-12-4 / ethyl 5-fluoro-7-nitro-1H-indole-2-carboxylate

Standard CAS: 913287-12-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
913287-12-4
Multi CAS
No
Molecular Formula
C11FH9N2O4
Molecular Weight
252.200000
Exact Mass
252.054635
InChI
InChI=1S/C11H9FN2O4/c1-2-18-11(15)8-4-6-3-7(12)5-9(14(16)17)10(6)13-8/h3-5,13H,2H2,1H3
InChIKey
OXZLIZKJTGLEPV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
60.87
TPSA
85.23

LogP / Solubility

WLOGP
2.39
MLOGP
2.11
XLogP3
2.5
Consensus LogP
2.33
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56

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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