CAS RN: 19617-90-4
1,2,4,5-Tetrazine-3,6-diamine
Product Availability
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS19617-90-4
- Purity/Analytical Methods: >99.0%
19617-90-4 / 1,2,4,5-tetrazine-3,6-diamine
Basic Information
CAS
19617-90-4
Multi CAS
No
Molecular Formula
C2H4N6
Molecular Weight
112.090000
Exact Mass
112.049744
SMILES
C1(=NN=C(N=N1)N)N
InChI
InChI=1S/C2H4N6/c3-1-5-7-2(4)8-6-1/h(H2,3,5,6)(H2,4,7,8)
InChIKey
JOYXTMYVRNWHNJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
26.45
TPSA
103.6
LogP / Solubility
WLOGP
-1.57
MLOGP
-1.39
XLogP3
-2.1
Consensus LogP
-1.69
Log S (ESOL)
-0.1
Class (ESOL)
Very soluble
Log S (Ali)
0.65
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.91
Class (SILICOS-IT)
Highly 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)
-4.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501
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