CAS RN: 344779-30-2
2,1-Benzisoxazol-3(1H)-one,6-chloro-(9CI)
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS344779-30-2
- Purity/Analytical Methods: >99.0%
344779-30-2 / 6-chloro-1H-2,1-benzoxazol-3-one
Basic Information
CAS
344779-30-2
Multi CAS
No
Molecular Formula
C7H4CLNO2
Molecular Weight
169.560000
Exact Mass
168.993056
InChI
InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)9-11-7(5)10/h1-3,9H
InChIKey
HPIINRLMKNGVMI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.84
TPSA
46
LogP / Solubility
WLOGP
1.77
MLOGP
1.56
XLogP3
2.4
Consensus LogP
1.91
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
Class (SILICOS-IT)
Moderately 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)
-2.49
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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