CAS RN: 2253121-62-7
N2,N4,N6-tris(2-aminoethyl)-1,3,5-triazine-2,4,6-triamine(1:3TFA)
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2253121-62-7
- Purity/Analytical Methods: >99.0%
2253121-62-7 / 2,2,2-trifluoroacetic acid;2-N,4-N,6-N-tris(2-aminoethyl)-1,3,5-triazine-2,4,6-triamine
Basic Information
CAS
2253121-62-7
Multi CAS
No
Molecular Formula
C11H22F3N9O2
Molecular Weight
369.350000
Exact Mass
369.184855
SMILES
C(CNC1=NC(=NC(=N1)NCCN)NCCN)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C9H21N9.C2HF3O2/c10-1-4-13-7-16-8(14-5-2-11)18-9(17-7)15-6-3-12;3-2(4,5)1(6)7/h1-6,10-12H2,(H3,13,14,15,16,17,18);(H,6,7)
InChIKey
CJBCFWIPYWLCOJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
9
H-bond acceptors
10
H-bond donors
7
Molar refractivity
86.15
TPSA
190.12
LogP / Solubility
WLOGP
-1.38
MLOGP
-1.2
XLogP3
-1.38
Consensus LogP
-1.32
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
Class (SILICOS-IT)
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)
-5.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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