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CAS 1623416-92-1 6-Bromo-3-methyl-3H-benzotriazole-4-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 1623416-92-1

6-Bromo-3-methyl-3H-benzotriazole-4-carboxylic acid methyl ester

  • Product code: SSC-069890
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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 1623416-92-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1623416-92-1 / methyl 6-bromo-3-methylbenzotriazole-4-carboxylate

Standard CAS: 1623416-92-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1623416-92-1
Multi CAS
No
Molecular Formula
C9H8BrN3O2
Molecular Weight
270.080000
Exact Mass
268.979990
SMILES
CN1C2=C(C=C(C=C2N=N1)Br)C(=O)OC
InChI
InChI=1S/C9H8BrN3O2/c1-13-8-6(9(14)15-2)3-5(10)4-7(8)11-12-13/h3-4H,1-2H3
InChIKey
MOOITBAMMUMBBH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
57.55
TPSA
57.01

LogP / Solubility

WLOGP
1.52
MLOGP
1.34
XLogP3
1.7
Consensus LogP
1.52
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
Class (SILICOS-IT)
Moderately 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)
-3.29

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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