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CAS 333441-80-8 ACETIC ACID, 2-[(2,4-DIFLUOROPHENYL)AMINO]-2-OXO-, ETHYL ESTER molecular structure lightbox
CAS RN: 333441-80-8

ACETIC ACID, 2-[(2,4-DIFLUOROPHENYL)AMINO]-2-OXO-, ETHYL ESTER

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251116 100mg / 500mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS333441-80-8
  • Purity/Analytical Methods: >99.0%
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333441-80-8 / ethyl 2-(2,4-difluoroanilino)-2-oxoacetate

Standard CAS: 333441-80-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
333441-80-8
Multi CAS
No
Molecular Formula
C10F2H9NO3
Molecular Weight
229.180000
Exact Mass
229.055049
InChI
InChI=1S/C10H9F2NO3/c1-2-16-10(15)9(14)13-8-4-3-6(11)5-7(8)12/h3-5H,2H2,1H3,(H,13,14)
InChIKey
NZCVFTGULVCKAX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.62
TPSA
55.4

LogP / Solubility

WLOGP
1.47
MLOGP
1.29
XLogP3
2
Consensus LogP
1.59
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
Class (SILICOS-IT)
Moderately 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)
-3.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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