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CAS 133674-39-2 5-Isoxazolecarboxylic acid, 3-(1,1-dimethylethyl)-, methyl ester molecular structure lightbox
CAS RN: 133674-39-2

5-Isoxazolecarboxylic acid, 3-(1,1-dimethylethyl)-, methyl ester

  • Product code: SSC-040571
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 133674-39-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

133674-39-2 / methyl 3-tert-butyl-1,2-oxazole-5-carboxylate

Standard CAS: 133674-39-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133674-39-2
Multi CAS
No
Molecular Formula
C9H13NO3
Molecular Weight
183.200000
Exact Mass
183.089543
SMILES
CC(C)(C)C1=NOC(=C1)C(=O)OC
InChI
InChI=1S/C9H13NO3/c1-9(2,3)7-5-6(13-10-7)8(11)12-4/h5H,1-4H3
InChIKey
FFPAIQCUBUFABI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
46.54
TPSA
52.33

LogP / Solubility

WLOGP
1.76
MLOGP
1.55
XLogP3
2.3
Consensus LogP
1.87
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
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)
-2.59

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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