CAS RN: 41830-81-3
Oxazine 4 Perchlorate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock2 grade groups
- Product code: ICTO0479
- Purity/Analytical Methods: >98.0%(HPLC)(N)
41830-81-3 / ethyl-[7-(ethylamino)-2,8-dimethylphenoxazin-3-ylidene]azanium perchlorate
Basic Information
CAS
41830-81-3
Multi CAS
Yes
Molecular Formula
C18H22CLN3O5
Molecular Weight
395.800000
Exact Mass
395.124799
InChI
InChI=1S/C18H21N3O.ClHO4/c1-5-19-13-9-17-15(7-11(13)3)21-16-8-12(4)14(20-6-2)10-18(16)22-17;2-1(3,4)5/h7-10,19H,5-6H2,1-4H3;(H,2,3,4,5)
InChIKey
YDTINNWJPMAKSP-UHFFFAOYSA-N
Physical Properties
Physical Description
Shiny green powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
14
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
2
Molar refractivity
88.91
TPSA
144.27
LogP / Solubility
WLOGP
-2.77
MLOGP
-2.42
XLogP3
-2.77
Consensus LogP
-2.65
Log S (ESOL)
-0.73
Class (ESOL)
Very soluble
Log S (Ali)
-0.8
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.29
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-7.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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