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CAS 1197294-66-8 tert-butyl 4-(4-broMothiazol-2-yl)piperazine-1-carboxylate molecular structure lightbox
CAS RN: 1197294-66-8

tert-butyl 4-(4-broMothiazol-2-yl)piperazine-1-carboxylate

  • Product code: SSC-020470
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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: 100g
  • 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 1197294-66-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Shanghai Inquiry

1197294-66-8 / tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate

tert-butyl 4-(4-bromothiazol-2-yl)piperazine-1-carboxylate | tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate | MFCD13193152

Standard CAS: 1197294-66-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1197294-66-8
Multi CAS
No
Molecular Formula
C12H18BrN3O2S
Molecular Weight
348.260000
Exact Mass
347.030310
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=NC(=CS2)Br
InChI
InChI=1S/C12H18BrN3O2S/c1-12(2,3)18-11(17)16-6-4-15(5-7-16)10-14-9(13)8-19-10/h8H,4-7H2,1-3H3
InChIKey
PJTYRYGVZASDJM-UHFFFAOYSA-N
Synonyms
tert-butyl 4-(4-bromothiazol-2-yl)piperazine-1-carboxylate tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate MFCD13193152 2-(4-BOC-Piperazino)-4-bromothiazole 1-Piperazinecarboxylic acid, 4-(4-bromo-2-thiazolyl)-, 1,1-dimethylethyl ester

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
79.83
TPSA
45.67

LogP / Solubility

WLOGP
2.96
MLOGP
2.62
XLogP3
3.1
Consensus LogP
2.89
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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