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CAS 1108712-47-5 Methyl 5-(MethoxyMethyl)-3-Methylisoxazol-4-carboxylate molecular structure lightbox
CAS RN: 1108712-47-5

Methyl 5-(MethoxyMethyl)-3-Methylisoxazol-4-carboxylate

  • Product code: SSC-011805
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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: 0.5g
  • 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 1108712-47-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.5g ≥95% 0 Out of Stock Shenzhen Inquiry

1108712-47-5 / methyl 5-(methoxymethyl)-3-methyl-1,2-oxazole-4-carboxylate

5-(Methoxymethyl)-3-methylisoxazole-4-carboxylic acid | 5-(methoxymethyl)-3-methyl-1,2-oxazole-4-carboxylic acid | SCHEMBL354660

Standard CAS: 1108712-47-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1108712-47-5
Multi CAS
Yes
Molecular Formula
C8H11NO4
Molecular Weight
185.180000
Exact Mass
185.068808
SMILES
CC1=NOC(=C1C(=O)OC)COC
InChI
InChI=1S/C8H11NO4/c1-5-7(8(10)12-3)6(4-11-2)13-9-5/h4H2,1-3H3
InChIKey
WNSITPQKZXAENL-UHFFFAOYSA-N
Synonyms
5-(Methoxymethyl)-3-methylisoxazole-4-carboxylic acid 5-(methoxymethyl)-3-methyl-1,2-oxazole-4-carboxylic acid SCHEMBL354660 DTXSID20735105 MFCD18839245

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
43.29
TPSA
61.56

LogP / Solubility

WLOGP
0.92
MLOGP
0.8
XLogP3
0.3
Consensus LogP
0.67
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
Class (SILICOS-IT)
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)
-3.2

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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