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CAS 1105191-59-0 Methyl 5-(1-benzofuran-2-yl)isoxazole-3-carboxylate molecular structure lightbox
CAS RN: 1105191-59-0

Methyl 5-(1-benzofuran-2-yl)isoxazole-3-carboxylate

  • Product code: SSC-011559
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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 1105191-59-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1105191-59-0 / methyl 5-(1-benzofuran-2-yl)-1,2-oxazole-3-carboxylate

methyl 5-(1-benzofuran-2-yl)isoxazole-3-carboxylate | methyl 5-(1-benzofuran-2-yl)-1,2-oxazole-3-carboxylate | MFCD11986434

Standard CAS: 1105191-59-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1105191-59-0
Multi CAS
No
Molecular Formula
C13H9NO4
Molecular Weight
243.210000
Exact Mass
243.053158
SMILES
COC(=O)C1=NOC(=C1)C2=CC3=CC=CC=C3O2
InChI
InChI=1S/C13H9NO4/c1-16-13(15)9-7-12(18-14-9)11-6-8-4-2-3-5-10(8)17-11/h2-7H,1H3
InChIKey
WUXRFYWEOGUFDC-UHFFFAOYSA-N
Synonyms
methyl 5-(1-benzofuran-2-yl)isoxazole-3-carboxylate methyl 5-(1-benzofuran-2-yl)-1,2-oxazole-3-carboxylate MFCD11986434 Methyl 5-(2-Benzofuryl)isoxazole-3-carboxylate AKOS005207691

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
14
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
63.05
TPSA
65.47

LogP / Solubility

WLOGP
2.87
MLOGP
2.53
XLogP3
2.7
Consensus LogP
2.7
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16

Drug-likeness / Medicinal Chemistry

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

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