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CAS 108791-66-8 1,4-bis(4-nitrophenyl)butane-1,4-dione molecular structure lightbox
CAS RN: 108791-66-8

1,4-bis(4-nitrophenyl)butane-1,4-dione

  • Product code: SSC-010054
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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: ≥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 108791-66-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

108791-66-8 / 1,4-bis(4-nitrophenyl)butane-1,4-dione

1,4-Bis(4-nitrophenyl)butane-1,4-dione | DTXSID00548755 | RefChem:220198

Standard CAS: 108791-66-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
108791-66-8
Multi CAS
No
Molecular Formula
C16H12N2O6
Molecular Weight
328.280000
Exact Mass
328.069536
SMILES
C1=CC(=CC=C1C(=O)CCC(=O)C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H12N2O6/c19-15(11-1-5-13(6-2-11)17(21)22)9-10-16(20)12-3-7-14(8-4-12)18(23)24/h1-8H,9-10H2
InChIKey
ZTOYTFFEUUYRNR-UHFFFAOYSA-N
Synonyms
1,4-Bis(4-nitrophenyl)butane-1,4-dione DTXSID00548755 RefChem:220198 DTXCID80499539 1,4-Butanedione, 1,4-bis(4-nitrophenyl)-

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
84.09
TPSA
120.42

LogP / Solubility

WLOGP
3.35
MLOGP
2.96
XLogP3
2.5
Consensus LogP
2.94
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.41
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)
-2.34

Drug-likeness / Medicinal Chemistry

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

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