![CAS 50735-12-1 5-Chloro-3-ethylbenzo[c]isoxazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/50735-12-1.gif)
CAS RN: 50735-12-1
5-Chloro-3-ethylbenzo[c]isoxazole
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS50735-12-1
- Purity/Analytical Methods: >99.0%
50735-12-1 / 5-chloro-3-ethyl-2,1-benzoxazole
Basic Information
CAS
50735-12-1
Multi CAS
No
Molecular Formula
C9H8CLNO
Molecular Weight
181.620000
Exact Mass
181.029442
InChI
InChI=1S/C9H8ClNO/c1-2-9-7-5-6(10)3-4-8(7)11-12-9/h3-5H,2H2,1H3
InChIKey
JCCXXFJYBMMSQH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
48.4
TPSA
26.03
LogP / Solubility
WLOGP
3.04
MLOGP
2.68
XLogP3
3.2
Consensus LogP
2.97
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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