![CAS 20237-98-3 2,6-Bis(4-azidobenzylidene)cyclohexanone (wetted with ca. 30% Water) (unit weight on dry weight basis) [Research for Photosensitive Material] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b1110-jpgcontextbwfzdgvyfhjvb3r8mjy0ndh8aw1hz2uvanblz3xoowevagy4lzg5mjg2ndi2nji0mzavqjexmtauanbnfgeymthhytrlmmq3odjlytg0n2i1nta5zta0owizyzbhzgqxzgjmm2uwnmfmm2q1owm2nmnmmzuxmtdmmjaxogi.jpeg)
CAS RN: 20237-98-3
2,6-Bis(4-azidobenzylidene)cyclohexanone (wetted with ca. 30% Water) (unit weight on dry weight basis) [Research for Photosensitive Material]
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: ICTB1110
- Purity/Analytical Methods: >85.0%(HPLC)
20237-98-3 / (2E,6E)-2,6-bis[(4-azidophenyl)methylidene]cyclohexan-1-one
Basic Information
CAS
20237-98-3
Multi CAS
No
Molecular Formula
C20H16N6O
Molecular Weight
356.400000
Exact Mass
356.138559
SMILES
C1C/C(=C\C2=CC=C(C=C2)N=[N+]=[N-])/C(=O)/C(=C/C3=CC=C(C=C3)N=[N+]=[N-])/C1
InChI
InChI=1S/C20H16N6O/c21-25-23-18-8-4-14(5-9-18)12-16-2-1-3-17(20(16)27)13-15-6-10-19(11-7-15)24-26-22/h4-13H,1-3H2/b16-12+,17-13+
InChIKey
UZNOMHUYXSAUPB-UNZYHPAISA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.15
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
105.31
TPSA
114.59
LogP / Solubility
WLOGP
6.79
MLOGP
5.99
XLogP3
6.9
Consensus LogP
6.56
Log S (ESOL)
-6.39
Class (ESOL)
Insoluble
Log S (Ali)
-7.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.09
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Flammable
Signal
Warning
GHS Hazard Statements
H228 (100%): Flammable solid [Danger Flammable solids]
Precautionary Statement Codes
P210, P240, P241, P280, and P370+P378
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