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CAS 2002-82-6 3′-Amino-4′-fluoroacetophenone molecular structure lightbox
CAS RN: 2002-82-6

3′-Amino-4′-fluoroacetophenone

  • Product code: SSC-094237
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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: ＞97%
  • 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 2002-82-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

2002-82-6 / 1-(3-amino-4-fluorophenyl)ethanone

Standard CAS: 2002-82-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
2002-82-6
Multi CAS
No
Molecular Formula
C8H8FNO
Molecular Weight
153.150000
Exact Mass
153.058992
SMILES
CC(=O)C1=CC(=C(C=C1)F)N
InChI
InChI=1S/C8H8FNO/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3
InChIKey
LUKSDHOQKVTGGT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.82
TPSA
43.09

LogP / Solubility

WLOGP
1.61
MLOGP
1.41
XLogP3
1.1
Consensus LogP
1.37
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
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)
-2.51

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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