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CAS 1151-94-6 4-METHOXY-4′-NITROBENZOPHENONE molecular structure lightbox
CAS RN: 1151-94-6

4-METHOXY-4′-NITROBENZOPHENONE

  • Product code: SSC-014822
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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 1151-94-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

1151-94-6 / (4-methoxyphenyl)-(4-nitrophenyl)methanone

4-Methoxy-4'-nitrobenzophenone | (4-Methoxy-phenyl)-(4-nitro-phenyl)-methanone | DTXSID20324396

Standard CAS: 1151-94-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1151-94-6
Multi CAS
No
Molecular Formula
C14H11NO4
Molecular Weight
257.240000
Exact Mass
257.068808
SMILES
COC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H11NO4/c1-19-13-8-4-11(5-9-13)14(16)10-2-6-12(7-3-10)15(17)18/h2-9H,1H3
InChIKey
DXVSAELNVPXMSQ-UHFFFAOYSA-N
Synonyms
4-Methoxy-4'-nitrobenzophenone (4-Methoxy-phenyl)-(4-nitro-phenyl)-methanone DTXSID20324396 RefChem:524614 DTXCID40275513

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
69.52
TPSA
69.44

LogP / Solubility

WLOGP
2.83
MLOGP
2.5
XLogP3
3.4
Consensus LogP
2.91
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (90.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P273, P391, and P501

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