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CAS 91616-28-3 1-(2-ethoxy-2-oxoethyl)-1H-1,2,3-triazole-4-carboxylic acid molecular structure lightbox
CAS RN: 91616-28-3

1-(2-ethoxy-2-oxoethyl)-1H-1,2,3-triazole-4-carboxylic acid

  • Product code: SSC-204912
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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 91616-28-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

91616-28-3 / 1-(2-ethoxy-2-oxoethyl)triazole-4-carboxylic acid

Standard CAS: 91616-28-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
91616-28-3
Multi CAS
No
Molecular Formula
C7H9N3O4
Molecular Weight
199.160000
Exact Mass
199.059306
InChI
InChI=1S/C7H9N3O4/c1-2-14-6(11)4-10-3-5(7(12)13)8-9-10/h3H,2,4H2,1H3,(H,12,13)
InChIKey
RNYAMVYVWUVUFO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
43.61
TPSA
94.31

LogP / Solubility

WLOGP
-0.46
MLOGP
-0.41
XLogP3
-0.1
Consensus LogP
-0.32
Log S (ESOL)
-0.78
Class (ESOL)
Very soluble
Log S (Ali)
-0.86
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.05
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.26

Drug-likeness / Medicinal Chemistry

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

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