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CAS 1082951-17-4 2-aMino-1-(4-fluoro-3-(trifluoroMethyl)phenyl)ethanone 4-Methylbenzenesulfonate molecular structure lightbox
CAS RN: 1082951-17-4

2-aMino-1-(4-fluoro-3-(trifluoroMethyl)phenyl)ethanone 4-Methylbenzenesulfonate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260502 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-009626
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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: 1g
  • 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 1082951-17-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Shanghai Inquiry

1082951-17-4 / 2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone;4-methylbenzenesulfonic acid

2-amino-1-(4-fluoro-3-(trifluoromethyl)phenyl)ethanone 4-methylbenzenesulfonate | 2-Amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone p-Toluenesulfonate Salt | 2-Amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone 4-methylbenzenesulfonate

Standard CAS: 1082951-17-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1082951-17-4
Multi CAS
Yes
Molecular Formula
C16H15F4NO4S
Molecular Weight
393.400000
Exact Mass
393.065792
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC(=C(C=C1C(=O)CN)C(F)(F)F)F
InChI
InChI=1S/C9H7F4NO.C7H8O3S/c10-7-2-1-5(8(15)4-14)3-6(7)9(11,12)13;1-6-2-4-7(5-3-6)11(8,9)10/h1-3H,4,14H2;2-5H,1H3,(H,8,9,10)
InChIKey
JXCIEKVLIVDZJH-UHFFFAOYSA-N
Synonyms
2-amino-1-(4-fluoro-3-(trifluoromethyl)phenyl)ethanone 4-methylbenzenesulfonate 2-Amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone p-Toluenesulfonate Salt 2-Amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone 4-methylbenzenesulfonate MFCD17392808 C16H15F4NO4S

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
85.78
TPSA
97.46

LogP / Solubility

WLOGP
3.23
MLOGP
2.86
XLogP3
3.23
Consensus LogP
3.11
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.26
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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