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CAS 154928-90-2 Methyl 3-(3,5-diMethylisoxazol-4-yl)propanoate molecular structure lightbox
CAS RN: 154928-90-2

Methyl 3-(3,5-diMethylisoxazol-4-yl)propanoate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260413 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS154928-90-2
  • Purity/Analytical Methods: >99.0%
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154928-90-2 / methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate

Standard CAS: 154928-90-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
154928-90-2
Multi CAS
No
Molecular Formula
C9H13NO3
Molecular Weight
183.200000
Exact Mass
183.089543
SMILES
CC1=C(C(=NO1)C)CCC(=O)OC
InChI
InChI=1S/C9H13NO3/c1-6-8(7(2)13-10-6)4-5-9(11)12-3/h4-5H2,1-3H3
InChIKey
CCJKJNYCQZFBDN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
46.31
TPSA
52.33

LogP / Solubility

WLOGP
1.4
MLOGP
1.23
XLogP3
1.3
Consensus LogP
1.31
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
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)
-2.85

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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