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CAS 64628-74-6 3-CHLORO-4-(TRIFLUOROMETHYLTHIO)ANILINE molecular structure lightbox
CAS RN: 64628-74-6

3-CHLORO-4-(TRIFLUOROMETHYLTHIO)ANILINE

  • Product code: SSC-174348
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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: 0.25g
  • 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 64628-74-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Beijing Inquiry

64628-74-6 / 3-chloro-4-(trifluoromethylsulfanyl)aniline

Standard CAS: 64628-74-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
64628-74-6
Multi CAS
No
Molecular Formula
C7H5CLF3NS
Molecular Weight
227.640000
Exact Mass
226.978333
InChI
InChI=1S/C7H5ClF3NS/c8-5-3-4(12)1-2-6(5)13-7(9,10)11/h1-3H,12H2
InChIKey
BLOPJEJSRKMVSU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.78
TPSA
26.02

LogP / Solubility

WLOGP
3.53
MLOGP
3.11
XLogP3
3.6
Consensus LogP
3.41
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.6

Drug-likeness / Medicinal Chemistry

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

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