![CAS 5509-32-0 4-(5-CHLOROMETHYL-[1,2,4]OXADIAZOL-3-YL)-PHENOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/5509-32-0.gif)
CAS RN: 5509-32-0
4-(5-CHLOROMETHYL-[1,2,4]OXADIAZOL-3-YL)-PHENOL
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS5509-32-0
- Purity/Analytical Methods: >99.0%
5509-32-0 / 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]phenol
Basic Information
CAS
5509-32-0
Multi CAS
No
Molecular Formula
C9H7CLN2O2
Molecular Weight
210.620000
Exact Mass
210.019605
InChI
InChI=1S/C9H7ClN2O2/c10-5-8-11-9(12-14-8)6-1-3-7(13)4-2-6/h1-4,13H,5H2
InChIKey
XSMCWQFRZFCVAM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
50.96
TPSA
59.15
LogP / Solubility
WLOGP
2.18
MLOGP
1.92
XLogP3
2
Consensus LogP
2.03
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46
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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