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CAS 1313012-28-0 4-((TrifluoroMethyl)thio)benzene-1,2-diaMine dihydrochloride molecular structure lightbox
CAS RN: 1313012-28-0

4-((TrifluoroMethyl)thio)benzene-1,2-diaMine dihydrochloride

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250304 1g In stock Shanghai Inquiry
Batchno.20250804 250mg In stock Shanghai Inquiry
Batchno.20250416 5g Out of stock Inquiry
  • Product code: SSC-038092
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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 1313012-28-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1313012-28-0 / 4-(trifluoromethylsulfanyl)benzene-1,2-diamine;dihydrochloride

Standard CAS: 1313012-28-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1313012-28-0
Multi CAS
No
Molecular Formula
C7H9Cl2F3N2S
Molecular Weight
281.130000
Exact Mass
279.981559
SMILES
C1=CC(=C(C=C1SC(F)(F)F)N)N.Cl.Cl
InChI
InChI=1S/C7H7F3N2S.2ClH/c8-7(9,10)13-4-1-2-5(11)6(12)3-4;;/h1-3H,11-12H2;2*1H
InChIKey
YPVPAPUNFXTHPC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
61.67
TPSA
52.04

LogP / Solubility

WLOGP
3.31
MLOGP
2.92
XLogP3
3.31
Consensus LogP
3.18
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
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)
-2.09

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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