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CAS 192869-56-0 Benzonitrile, 4-Methoxy-2-nitro-5-(phenylMethoxy)- molecular structure lightbox
CAS RN: 192869-56-0

Benzonitrile, 4-Methoxy-2-nitro-5-(phenylMethoxy)-

  • Product code: SSC-090200
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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: 0.1g, 0.25g, 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 192869-56-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 0 Out of Stock Hong Kong Inquiry
0.25g ≥97% 0 Out of Stock Beijing Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry
5g ≥97% 0 Out of Stock Shenzhen Inquiry

192869-56-0 / 4-methoxy-2-nitro-5-phenylmethoxybenzonitrile

Standard CAS: 192869-56-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
192869-56-0
Multi CAS
No
Molecular Formula
C15H12N2O4
Molecular Weight
284.270000
Exact Mass
284.079707
SMILES
COC1=C(C=C(C(=C1)[N+](=O)[O-])C#N)OCC2=CC=CC=C2
InChI
InChI=1S/C15H12N2O4/c1-20-14-8-13(17(18)19)12(9-16)7-15(14)21-10-11-5-3-2-4-6-11/h2-8H,10H2,1H3
InChIKey
YVPZEYWNUBKJEA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
75.14
TPSA
85.39

LogP / Solubility

WLOGP
3.05
MLOGP
2.7
XLogP3
2.9
Consensus LogP
2.88
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29

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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