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CAS 117978-04-8 1,2,4,5-Tetrazine,3-(4-ethoxyphenyl)-6-methyl-(9CI) molecular structure lightbox
CAS RN: 117978-04-8

1,2,4,5-Tetrazine,3-(4-ethoxyphenyl)-6-methyl-(9CI)

  • Product code: SSC-017825
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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 117978-04-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

117978-04-8 / 3-(4-ethoxyphenyl)-6-methyl-1,2,4,5-tetrazine

3-(4-Ethoxyphenyl)-6-methyl-1,2,4,5-tetrazine | SCHEMBL24995245 | 1,2,4,5-Tetrazine,3-(4-ethoxyphenyl)-6-methyl-(9CI)

Standard CAS: 117978-04-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117978-04-8
Multi CAS
No
Molecular Formula
C11H12N4O
Molecular Weight
216.240000
Exact Mass
216.101111
SMILES
CCOC1=CC=C(C=C1)C2=NN=C(N=N2)C
InChI
InChI=1S/C11H12N4O/c1-3-16-10-6-4-9(5-7-10)11-14-12-8(2)13-15-11/h4-7H,3H2,1-2H3
InChIKey
LNJCSGZWRPOOCV-UHFFFAOYSA-N
Synonyms
3-(4-Ethoxyphenyl)-6-methyl-1,2,4,5-tetrazine SCHEMBL24995245 1,2,4,5-Tetrazine,3-(4-ethoxyphenyl)-6-methyl-(9CI) MFCD18804482 SY514087

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
58.96
TPSA
60.79

LogP / Solubility

WLOGP
1.64
MLOGP
1.45
XLogP3
1
Consensus LogP
1.36
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
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)
-2.87

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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