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CAS 344779-31-3 2,1-Benzisoxazol-3(1H)-one,5-chloro-(9CI) molecular structure lightbox
CAS RN: 344779-31-3

2,1-Benzisoxazol-3(1H)-one,5-chloro-(9CI)

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Batchno.20260411 10g Out of stock Inquiry
  • Product code: starshine_CAS344779-31-3
  • Purity/Analytical Methods: >99.0%
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344779-31-3 / 5-chloro-1H-2,1-benzoxazol-3-one

Standard CAS: 344779-31-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
344779-31-3
Multi CAS
Yes
Molecular Formula
C7H4CLNO2
Molecular Weight
169.560000
Exact Mass
168.993056
InChI
InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)7(10)11-9-6/h1-3,9H
InChIKey
XFKUHTKIPPIDLC-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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