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CAS 157590-60-8 4-BROMO-5-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE molecular structure lightbox
CAS RN: 157590-60-8

4-BROMO-5-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE

Product Availability

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3 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260517 250mg In stock Inquiry
Batchno.20260101 50mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260329 100mg / 250mg / 1g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: SSC-066463
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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: 0.1g, 0.25g, 1g, 5g
  • 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 157590-60-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 0 Out of Stock Beijing Inquiry
0.25g ≥97% 0 Out of Stock Shenzhen Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry
5g ≥97% 0 Out of Stock Shenzhen Inquiry

157590-60-8 / 4-bromo-5-(trifluoromethyl)benzene-1,2-diamine

Standard CAS: 157590-60-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
157590-60-8
Multi CAS
No
Molecular Formula
C7H6BrF3N2
Molecular Weight
255.030000
Exact Mass
253.966650
SMILES
C1=C(C(=CC(=C1N)N)Br)C(F)(F)F
InChI
InChI=1S/C7H6BrF3N2/c8-4-2-6(13)5(12)1-3(4)7(9,10)11/h1-2H,12-13H2
InChIKey
AKIMDXKCJKECRS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
2
H-bond donors
2
Molar refractivity
47.97
TPSA
52.04

LogP / Solubility

WLOGP
2.63
MLOGP
2.32
XLogP3
2.1
Consensus LogP
2.35
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
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)
-2.41

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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