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CAS 668971-48-0 Methyl 5-(1,3-benzodioxol-5-yl)isoxazole-3-carboxylate molecular structure lightbox
CAS RN: 668971-48-0

Methyl 5-(1,3-benzodioxol-5-yl)isoxazole-3-carboxylate

  • Product code: SSC-176537
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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 668971-48-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

668971-48-0 / methyl 5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylate

Standard CAS: 668971-48-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
668971-48-0
Multi CAS
No
Molecular Formula
C12H9NO5
Molecular Weight
247.200000
Exact Mass
247.048072
InChI
InChI=1S/C12H9NO5/c1-15-12(14)8-5-10(18-13-8)7-2-3-9-11(4-7)17-6-16-9/h2-5H,6H2,1H3
InChIKey
ZXOYDDIMCZXJIZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
59.4
TPSA
70.79

LogP / Solubility

WLOGP
1.86
MLOGP
1.64
XLogP3
2
Consensus LogP
1.83
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.91

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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