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CAS 33866-48-7 3-(4-CHLOROPHENYL)ISOXAZOL-5-AMINE molecular structure lightbox
CAS RN: 33866-48-7

3-(4-CHLOROPHENYL)ISOXAZOL-5-AMINE

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7 package records6 with current stock3 grade groups
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Batchno.20250224 1g In stock Inquiry
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  • Product code: starshine_CAS33866-48-7
  • Purity/Analytical Methods: >99.0%
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33866-48-7 / 3-(4-chlorophenyl)-1,2-oxazol-5-amine

Standard CAS: 33866-48-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
33866-48-7
Multi CAS
No
Molecular Formula
C9H7CLN2O
Molecular Weight
194.620000
Exact Mass
194.024691
InChI
InChI=1S/C9H7ClN2O/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,11H2
InChIKey
KRQFEURBUJROHA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.36
TPSA
52.05

LogP / Solubility

WLOGP
2.58
MLOGP
2.27
XLogP3
2.3
Consensus LogP
2.38
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.18
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)
-2.08

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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