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CAS 52791-03-4 Methyl 7-Nitro-1,4-benzodioxane-6-carboxylate molecular structure lightbox
CAS RN: 52791-03-4

Methyl 7-Nitro-1,4-benzodioxane-6-carboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251225 5g Out of stock 5-7 business days Inquiry
  • Product code: SSC-159925
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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, 5g
  • Available purity: >97%
  • 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 52791-03-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Shenzhen Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry

52791-03-4 / methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

Standard CAS: 52791-03-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52791-03-4
Multi CAS
Yes
Molecular Formula
C10H9NO6
Molecular Weight
239.180000
Exact Mass
239.042987
InChI
InChI=1S/C10H9NO6/c1-15-10(12)6-4-8-9(17-3-2-16-8)5-7(6)11(13)14/h4-5H,2-3H2,1H3
InChIKey
LJOUDGUKJXHDQH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
55.43
TPSA
87.9

LogP / Solubility

WLOGP
1.15
MLOGP
1.02
XLogP3
1.3
Consensus LogP
1.16
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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