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CAS 56813-80-0 1,1-Biphenyl, 3,5-dinitro- molecular structure lightbox
CAS RN: 56813-80-0

1,1-Biphenyl, 3,5-dinitro-

  • Product code: SSC-164829
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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 56813-80-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

56813-80-0 / 1,3-dinitro-5-phenylbenzene

Standard CAS: 56813-80-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
56813-80-0
Multi CAS
No
Molecular Formula
C12H8N2O4
Molecular Weight
244.200000
Exact Mass
244.048407
InChI
InChI=1S/C12H8N2O4/c15-13(16)11-6-10(7-12(8-11)14(17)18)9-4-2-1-3-5-9/h1-8H
InChIKey
CMZJLRGGVLHBMW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
65.19
TPSA
86.28

LogP / Solubility

WLOGP
3.17
MLOGP
2.79
XLogP3
3.2
Consensus LogP
3.05
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.24
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)
-1.96

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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