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CAS 4576-94-7 5-BroMo-3-(broMoMethyl)isothiazole molecular structure lightbox
CAS RN: 4576-94-7

5-BroMo-3-(broMoMethyl)isothiazole

  • Product code: SSC-153386
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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: 5g
  • 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 4576-94-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞95% 0 Out of Stock Shenzhen Inquiry

4576-94-7 / 5-bromo-3-(bromomethyl)-1,2-thiazole

Standard CAS: 4576-94-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4576-94-7
Multi CAS
No
Molecular Formula
C4H3BR2NS
Molecular Weight
256.950000
Exact Mass
256.833250
InChI
InChI=1S/C4H3Br2NS/c5-2-3-1-4(6)8-7-3/h1H,2H2
InChIKey
UQMHBWOPZJAIQP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
42.45
TPSA
12.89

LogP / Solubility

WLOGP
2.8
MLOGP
2.47
XLogP3
2.6
Consensus LogP
2.62
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3

Drug-likeness / Medicinal Chemistry

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

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