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CAS 69218-48-0 ethyl 4-(1H-benzo[d][1,2,3]triazol-1-yl)butanoate molecular structure lightbox
CAS RN: 69218-48-0

ethyl 4-(1H-benzo[d][1,2,3]triazol-1-yl)butanoate

  • Product code: SSC-178847
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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 69218-48-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

69218-48-0 / ethyl 4-(benzotriazol-1-yl)butanoate

Standard CAS: 69218-48-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
69218-48-0
Multi CAS
No
Molecular Formula
C12H15N3O2
Molecular Weight
233.270000
Exact Mass
233.116427
InChI
InChI=1S/C12H15N3O2/c1-2-17-12(16)8-5-9-15-11-7-4-3-6-10(11)13-14-15/h3-4,6-7H,2,5,8-9H2,1H3
InChIKey
UKDHGXVRHFMFTO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
63.4
TPSA
57.01

LogP / Solubility

WLOGP
1.77
MLOGP
1.57
XLogP3
1.8
Consensus LogP
1.71
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.25
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)
-2.88

Drug-likeness / Medicinal Chemistry

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

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