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CAS 1246759-55-6 Ethyl 7-broMo-1H-1,2,3-benzotriazole-5-carboxylate molecular structure lightbox
CAS RN: 1246759-55-6

Ethyl 7-broMo-1H-1,2,3-benzotriazole-5-carboxylate

  • Product code: SSC-028774
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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 1246759-55-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1246759-55-6 / ethyl 7-bromo-2H-benzotriazole-5-carboxylate

Standard CAS: 1246759-55-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1246759-55-6
Multi CAS
No
Molecular Formula
C9H8BrN3O2
Molecular Weight
270.080000
Exact Mass
268.979990
SMILES
CCOC(=O)C1=CC2=NNN=C2C(=C1)Br
InChI
InChI=1S/C9H8BrN3O2/c1-2-15-9(14)5-3-6(10)8-7(4-5)11-13-12-8/h3-4H,2H2,1H3,(H,11,12,13)
InChIKey
HJZDKZUAVJDISU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.55
TPSA
67.87

LogP / Solubility

WLOGP
1.9
MLOGP
1.68
XLogP3
1.9
Consensus LogP
1.83
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02

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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