CAS RN: 66-56-8
2,3-DINITROPHENOL
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS66-56-8
- Purity/Analytical Methods: >99.0%
66-56-8 / 2,3-dinitrophenol
Basic Information
CAS
66-56-8
Multi CAS
Yes
Molecular Formula
C6H4N2O5
Molecular Weight
184.110000
Exact Mass
184.012021
InChI
InChI=1S/C6H4N2O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H
InChIKey
MHKBMNACOMRIAW-UHFFFAOYSA-N
Physical Properties
Physical Description
Yellow needles or crystals
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
41.42
TPSA
106.51
LogP / Solubility
WLOGP
1.21
MLOGP
1.06
XLogP3
1.9
Consensus LogP
1.39
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.1
Class (SILICOS-IT)
Moderately 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)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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