CAS RN: 610-54-8
2,4-DINITROPHENETOLE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS610-54-8
- Purity/Analytical Methods: >99.0%
610-54-8 / 1-ethoxy-2,4-dinitrobenzene
Basic Information
CAS
610-54-8
Multi CAS
No
Molecular Formula
C8H8N2O5
Molecular Weight
212.160000
Exact Mass
212.043321
InChI
InChI=1S/C8H8N2O5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3
InChIKey
YSOKMOXAGMIZFZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
50.92
TPSA
95.51
LogP / Solubility
WLOGP
1.9
MLOGP
1.67
XLogP3
2.3
Consensus LogP
1.96
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly 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)
-2.66
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
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- CAS RN: 610-88-8
- Product Code: starshine_CAS610-88-8
- Purity/Analytical method: >99.0%
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