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CAS 1209458-88-7 5-broMo-2-(trifluoroMethyl)thiazole molecular structure lightbox
CAS RN: 1209458-88-7

5-broMo-2-(trifluoroMethyl)thiazole

  • Product code: SSC-022262
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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 1209458-88-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1209458-88-7 / 5-bromo-2-(trifluoromethyl)-1,3-thiazole

5-BROMO-2-(TRIFLUOROMETHYL)-1,3-THIAZOLE | RefChem:533097 | 802-558-8

Standard CAS: 1209458-88-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1209458-88-7
Multi CAS
No
Molecular Formula
C4HBrF3NS
Molecular Weight
232.020000
Exact Mass
230.896520
SMILES
C1=C(SC(=N1)C(F)(F)F)Br
InChI
InChI=1S/C4HBrF3NS/c5-2-1-9-3(10-2)4(6,7)8/h1H
InChIKey
BEFIZUOVAXMSPV-UHFFFAOYSA-N
Synonyms
5-BROMO-2-(TRIFLUOROMETHYL)-1,3-THIAZOLE RefChem:533097 802-558-8 5-BROMO-2-(TRIFLUOROMETHYL)THIAZOLE MFCD14702781

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.25
H-bond acceptors
2
Molar refractivity
34.82
TPSA
12.89

LogP / Solubility

WLOGP
2.92
MLOGP
2.58
XLogP3
2.9
Consensus LogP
2.8
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-2.06

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (97.4%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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