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CAS 5913-06-4 1,2-Bis(m-nitrophenyl)ethane-1,2-dione molecular structure lightbox
CAS RN: 5913-06-4

1,2-Bis(m-nitrophenyl)ethane-1,2-dione

  • Product code: SSC-167540
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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 5913-06-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

5913-06-4 / 1,2-bis(3-nitrophenyl)ethane-1,2-dione

Standard CAS: 5913-06-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5913-06-4
Multi CAS
Yes
Molecular Formula
C14H8N2O6
Molecular Weight
300.220000
Exact Mass
300.038236
InChI
InChI=1S/C14H8N2O6/c17-13(9-3-1-5-11(7-9)15(19)20)14(18)10-4-2-6-12(8-10)16(21)22/h1-8H
InChIKey
SGKVXDKTNJHBCA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
74.85
TPSA
120.42

LogP / Solubility

WLOGP
2.57
MLOGP
2.27
XLogP3
3
Consensus LogP
2.61
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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