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CAS 16405-99-5 4-(BROMOMETHYL)-2,1,3-BENZOTHIADIAZOLE molecular structure lightbox
CAS RN: 16405-99-5

4-(BROMOMETHYL)-2,1,3-BENZOTHIADIAZOLE

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250822 1g In stock Inquiry
Batchno.20260612 250mg In stock Inquiry
  • Product code: SSC-071603
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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 16405-99-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

16405-99-5 / 4-(bromomethyl)-2,1,3-benzothiadiazole

Standard CAS: 16405-99-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16405-99-5
Multi CAS
No
Molecular Formula
C7H5BrN2S
Molecular Weight
229.100000
Exact Mass
227.935680
SMILES
C1=CC2=NSN=C2C(=C1)CBr
InChI
InChI=1S/C7H5BrN2S/c8-4-5-2-1-3-6-7(5)10-11-9-6/h1-3H,4H2
InChIKey
QKHNCECWIKLSSV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
50.05
TPSA
25.78

LogP / Solubility

WLOGP
2.59
MLOGP
2.28
XLogP3
2.4
Consensus LogP
2.42
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
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
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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