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CAS 63010-68-4 2-[(2-Fluoro-phenylaMino)-Methylene]-Malonic acid diethyl ester molecular structure lightbox
CAS RN: 63010-68-4

2-[(2-Fluoro-phenylaMino)-Methylene]-Malonic acid diethyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251106 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS63010-68-4
  • Purity/Analytical Methods: >99.0%
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63010-68-4 / diethyl 2-[(2-fluoroanilino)methylidene]propanedioate

Standard CAS: 63010-68-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
63010-68-4
Multi CAS
No
Molecular Formula
C14FH16NO4
Molecular Weight
281.280000
Exact Mass
281.106336
InChI
InChI=1S/C14H16FNO4/c1-3-19-13(17)10(14(18)20-4-2)9-16-12-8-6-5-7-11(12)15/h5-9,16H,3-4H2,1-2H3
InChIKey
MSFAOJKKCLDGQX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
71.37
TPSA
64.63

LogP / Solubility

WLOGP
2.25
MLOGP
1.99
XLogP3
3.3
Consensus LogP
2.51
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84

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
1.5

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