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CAS 98013-35-5 ethyl 1-tert-butyl-1H-1,2,3-triazole-4-carboxylate molecular structure lightbox
CAS RN: 98013-35-5

ethyl 1-tert-butyl-1H-1,2,3-triazole-4-carboxylate

  • Product code: SSC-212480
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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: ＞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 98013-35-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

98013-35-5 / ethyl 1-tert-butyltriazole-4-carboxylate

Standard CAS: 98013-35-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
98013-35-5
Multi CAS
No
Molecular Formula
C9H15N3O2
Molecular Weight
197.230000
Exact Mass
197.116427
InChI
InChI=1S/C9H15N3O2/c1-5-14-8(13)7-6-12(11-10-7)9(2,3)4/h6H,5H2,1-4H3
InChIKey
KQAQHURASVLKBV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
50.97
TPSA
57.01

LogP / Solubility

WLOGP
1.21
MLOGP
1.06
XLogP3
1.1
Consensus LogP
1.12
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06

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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