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CAS 1380500-93-5 Tetrazine-NHBoc molecular structure lightbox
CAS RN: 1380500-93-5

Tetrazine-NHBoc

  • Product code: SSC-048041
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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 1380500-93-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

1380500-93-5 / tert-butyl N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]carbamate

Standard CAS: 1380500-93-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1380500-93-5
Multi CAS
No
Molecular Formula
C14H17N5O2
Molecular Weight
287.320000
Exact Mass
287.138225
SMILES
CC(C)(C)OC(=O)NCC1=CC=C(C=C1)C2=NN=CN=N2
InChI
InChI=1S/C14H17N5O2/c1-14(2,3)21-13(20)15-8-10-4-6-11(7-5-10)12-18-16-9-17-19-12/h4-7,9H,8H2,1-3H3,(H,15,20)
InChIKey
XMQNAMRTNCVNQG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
76.13
TPSA
89.89

LogP / Solubility

WLOGP
1.96
MLOGP
1.73
XLogP3
0.8
Consensus LogP
1.5
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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