CAS RN: 26518-76-3
6-(Chloroacetyl)-2H-1,4-benzoxazin-3(4H)-one
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
- Product code: ICTC3097
- Purity/Analytical Methods: >98.0%(GC)
26518-76-3 / 6-(2-chloroacetyl)-4H-1,4-benzoxazin-3-one
Basic Information
CAS
26518-76-3
Multi CAS
No
Molecular Formula
C10H8CLNO3
Molecular Weight
225.630000
Exact Mass
225.019271
InChI
InChI=1S/C10H8ClNO3/c11-4-8(13)6-1-2-9-7(3-6)12-10(14)5-15-9/h1-3H,4-5H2,(H,12,14)
InChIKey
MIAHXWVABDHISZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.62
TPSA
55.4
LogP / Solubility
WLOGP
1.44
MLOGP
1.27
XLogP3
1.2
Consensus LogP
1.3
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07
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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