CAS RN: 5915-41-3
Terbutylazine
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS5915-41-3
- Purity/Analytical Methods: >99.0%
5915-41-3 / 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine
Basic Information
CAS
5915-41-3
Multi CAS
No
Molecular Formula
C9H16CLN5
Molecular Weight
229.710000
Exact Mass
229.109423
InChI
InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
InChIKey
FZXISNSWEXTPMF-UHFFFAOYSA-N
Physical Properties
Melting Point
175.5 °C
Density
1.122 g/cu cm at 20 °C
Physical Description
Colorless to white solid with a rotten odor; [HSDB]
Appearance
Colorless powder
White solid
Off-white. Powdery solid, waxy and globular
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
62.38
TPSA
62.73
LogP / Solubility
WLOGP
2.17
MLOGP
1.91
XLogP3
3.1
Consensus LogP
2.39
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly 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)
-2.58
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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