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CAS 358721-54-7 3-(3,5-Dimethylisoxazol-4-yl)propanoyl chloride molecular structure lightbox
CAS RN: 358721-54-7

3-(3,5-Dimethylisoxazol-4-yl)propanoyl chloride

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Batchno.20260203 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS358721-54-7
  • Purity/Analytical Methods: >99.0%
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358721-54-7 / 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl chloride

Standard CAS: 358721-54-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
358721-54-7
Multi CAS
No
Molecular Formula
C8H10CLNO2
Molecular Weight
187.620000
Exact Mass
187.040006
InChI
InChI=1S/C8H10ClNO2/c1-5-7(3-4-8(9)11)6(2)12-10-5/h3-4H2,1-2H3
InChIKey
RNDWGRIZQAVFKZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
45.16
TPSA
43.1

LogP / Solubility

WLOGP
1.99
MLOGP
1.75
XLogP3
1.9
Consensus LogP
1.88
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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