CAS RN: 145-39-1
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS145-39-1
- Purity/Analytical Methods: >99.0%
145-39-1 / 1-tert-butyl-3,4,5-trimethyl-2,6-dinitrobenzene
Basic Information
CAS
145-39-1
Multi CAS
No
Molecular Formula
C13H18N2O4
Molecular Weight
266.290000
Exact Mass
266.126657
SMILES
CC1=C(C(=C(C(=C1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C
InChI
InChI=1S/C13H18N2O4/c1-7-8(2)11(14(16)17)10(13(4,5)6)12(9(7)3)15(18)19/h1-6H3
InChIKey
MINYPECWDZURGR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
72.66
TPSA
86.28
LogP / Solubility
WLOGP
3.73
MLOGP
3.29
XLogP3
4.3
Consensus LogP
3.77
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-1.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 90 of 90 companies. For more detailed information, please visit ECHA C&L website.
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