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CAS 173676-59-0 4-Chloro-2-(trifluoroacetyl)aniline hydrochloride molecular structure lightbox
CAS RN: 173676-59-0

4-Chloro-2-(trifluoroacetyl)aniline hydrochloride

  • Product code: SSC-076255
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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: 25g
  • 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 173676-59-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Beijing Inquiry

173676-59-0 / 1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone;hydrochloride

Standard CAS: 173676-59-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
173676-59-0
Multi CAS
No
Molecular Formula
C8H6Cl2F3NO
Molecular Weight
260.040000
Exact Mass
258.977854
SMILES
C1=CC(=C(C=C1Cl)C(=O)C(F)(F)F)N.Cl
InChI
InChI=1S/C8H5ClF3NO.ClH/c9-4-1-2-6(13)5(3-4)7(14)8(10,11)12;/h1-3H,13H2;1H
InChIKey
PNLSPSLPBVQWAB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.5
TPSA
43.09

LogP / Solubility

WLOGP
3.09
MLOGP
2.73
XLogP3
3.09
Consensus LogP
2.97
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
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)
-2.11

Drug-likeness / Medicinal Chemistry

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

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