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CAS 304646-59-1 N1-ETHYL-4-TRIFLUOROMETHANESULFONYL-BENZENE-1,2-DIAMINE molecular structure lightbox
CAS RN: 304646-59-1

N1-ETHYL-4-TRIFLUOROMETHANESULFONYL-BENZENE-1,2-DIAMINE

  • Product code: SSC-134917
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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: ≥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 304646-59-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

304646-59-1 / 1-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine

Standard CAS: 304646-59-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
304646-59-1
Multi CAS
No
Molecular Formula
C9F3H11N2O2S
Molecular Weight
268.260000
Exact Mass
268.049333
InChI
InChI=1S/C9H11F3N2O2S/c1-2-14-8-4-3-6(5-7(8)13)17(15,16)9(10,11)12/h3-5,14H,2,13H2,1H3
InChIKey
ZMFHNBBXTFOMNX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
58.26
TPSA
72.19

LogP / Solubility

WLOGP
1.99
MLOGP
1.76
XLogP3
2
Consensus LogP
1.92
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly 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)
-2.94

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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