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CAS 361990-21-8 Ethyl 1-(4-bromophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate molecular structure lightbox
CAS RN: 361990-21-8

Ethyl 1-(4-bromophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate

  • Product code: SSC-143350
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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: ＞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 361990-21-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

361990-21-8 / ethyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate

Standard CAS: 361990-21-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
361990-21-8
Multi CAS
No
Molecular Formula
BC12H12O2Rn3
Molecular Weight
310.150000
Exact Mass
309.011290
InChI
InChI=1S/C12H12BrN3O2/c1-3-18-12(17)11-8(2)16(15-14-11)10-6-4-9(13)5-7-10/h4-7H,3H2,1-2H3
InChIKey
XINJEGKIOUNNCJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
69.75
TPSA
57.01

LogP / Solubility

WLOGP
2.51
MLOGP
2.23
XLogP3
3
Consensus LogP
2.58
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83

Drug-likeness / Medicinal Chemistry

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

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