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CAS 113596-04-6 3′-AMINO-4′-FLUOROACETANILIDE molecular structure lightbox
CAS RN: 113596-04-6

3′-AMINO-4′-FLUOROACETANILIDE

  • Product code: SSC-013685
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 113596-04-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

113596-04-6 / N-(3-amino-4-fluorophenyl)acetamide

N-(3-amino-4-fluorophenyl)acetamide | Acetamide, N-(3-amino-4-fluorophenyl)- | DTXSID20323086

Standard CAS: 113596-04-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113596-04-6
Multi CAS
No
Molecular Formula
C8H9FN2O
Molecular Weight
168.170000
Exact Mass
168.069891
SMILES
CC(=O)NC1=CC(=C(C=C1)F)N
InChI
InChI=1S/C8H9FN2O/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3,(H,11,12)
InChIKey
RSZIKGBUIWSQSA-UHFFFAOYSA-N
Synonyms
N-(3-amino-4-fluorophenyl)acetamide Acetamide, N-(3-amino-4-fluorophenyl)- DTXSID20323086 RefChem:361225 DTXCID60274205

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.12
TPSA
55.12

LogP / Solubility

WLOGP
1.37
MLOGP
1.2
XLogP3
0.6
Consensus LogP
1.06
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
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)
-2.78

Drug-likeness / Medicinal Chemistry

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

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