CAS RN: 946-31-6
2-CHLORO-4,6-DINITROPHENOL
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS946-31-6
- Purity/Analytical Methods: >99.0%
946-31-6 / 2-chloro-4,6-dinitrophenol
Basic Information
CAS
946-31-6
Multi CAS
No
Molecular Formula
C6H3CLN2O5
Molecular Weight
218.550000
Exact Mass
217.973049
InChI
InChI=1S/C6H3ClN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H
InChIKey
PCBCIXWBAPIVDV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
46.43
TPSA
106.51
LogP / Solubility
WLOGP
1.86
MLOGP
1.64
XLogP3
1.7
Consensus LogP
1.73
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-2.73
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
