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CAS 78543-06-3 diethyl (3-fluoro-4-nitrophenyl)methylmalonate molecular structure lightbox
CAS RN: 78543-06-3

diethyl (3-fluoro-4-nitrophenyl)methylmalonate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250504 25mg / 100mg / 500mg / 1g / 5g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS78543-06-3
  • Purity/Analytical Methods: >99.0%
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78543-06-3 / diethyl 2-[(3-fluoro-4-nitrophenyl)methyl]propanedioate

Standard CAS: 78543-06-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
78543-06-3
Multi CAS
Yes
Molecular Formula
C14FH16NO6
Molecular Weight
313.280000
Exact Mass
313.096165
InChI
InChI=1S/C14H16FNO6/c1-4-21-12(17)14(3,13(18)22-5-2)9-6-7-11(16(19)20)10(15)8-9/h6-8H,4-5H2,1-3H3
InChIKey
VHMVOAWAZZEEPH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
73.51
TPSA
95.74

LogP / Solubility

WLOGP
2.02
MLOGP
1.79
XLogP3
2.8
Consensus LogP
2.2
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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