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CAS 199461-14-8 4-(4-FLUOROANILINO)-4-OXOBUTANOIC ACID molecular structure lightbox
CAS RN: 199461-14-8

4-(4-FLUOROANILINO)-4-OXOBUTANOIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260618 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS199461-14-8
  • Purity/Analytical Methods: >99.0%
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199461-14-8 / 4-(4-fluoroanilino)-4-oxobutanoic acid

Standard CAS: 199461-14-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
199461-14-8
Multi CAS
No
Molecular Formula
C10H10FNO3
Molecular Weight
211.190000
Exact Mass
211.064471
SMILES
C1=CC(=CC=C1NC(=O)CCC(=O)O)F
InChI
InChI=1S/C10H10FNO3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
InChIKey
NAPJELQHRKGMDD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.9
TPSA
66.4

LogP / Solubility

WLOGP
1.63
MLOGP
1.43
XLogP3
0.6
Consensus LogP
1.22
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
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)
-2.85

Drug-likeness / Medicinal Chemistry

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

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