CAS RN: 107599-30-4
3,6-di(pyridin-3-yl)-1,2,4,5-tetrazine
Product Availability
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4 package records4 with current stock1 grade group
- Product code: LIND887198
107599-30-4 / 3,6-dipyridin-3-yl-1,2,4,5-tetrazine
3,6-Di(pyridin-3-yl)-1,2,4,5-tetrazine | 3,6-dipyridin-3-yl-1,2,4,5-tetrazine | MLS000075752
Basic Information
CAS
107599-30-4
Multi CAS
No
Molecular Formula
C12H8N6
Molecular Weight
236.230000
Exact Mass
236.081044
SMILES
C1=CC(=CN=C1)C2=NN=C(N=N2)C3=CN=CC=C3
InChI
InChI=1S/C12H8N6/c1-3-9(7-13-5-1)11-15-17-12(18-16-11)10-4-2-6-14-8-10/h1-8H
InChIKey
OLXAHCQKLVGQOG-UHFFFAOYSA-N
Synonyms
3,6-Di(pyridin-3-yl)-1,2,4,5-tetrazine
3,6-dipyridin-3-yl-1,2,4,5-tetrazine
MLS000075752
3,6-bis(3-pyridyl)-1,2,4,5-tetrazine
MFCD00234777
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
18
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
64.08
TPSA
77.34
LogP / Solubility
WLOGP
1.39
MLOGP
1.23
XLogP3
-0.2
Consensus LogP
0.81
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-3.17
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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- Product Code: LIND888189
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