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CAS 236750-65-5 4,5-Bis(2-methoxyethoxy)-2-nitrobenzonitrile molecular structure lightbox
CAS RN: 236750-65-5

4,5-Bis(2-methoxyethoxy)-2-nitrobenzonitrile

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260314 10g In stock Inquiry
Batchno.20250129 25g In stock Inquiry
Batchno.20260518 5g In stock Inquiry
  • Product code: SSC-115175
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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: 25g
  • 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 236750-65-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shanghai Inquiry

236750-65-5 / 4,5-bis(2-methoxyethoxy)-2-nitrobenzonitrile

Standard CAS: 236750-65-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
236750-65-5
Multi CAS
No
Molecular Formula
C13H16N2O6
Molecular Weight
296.280000
Exact Mass
296.100836
SMILES
COCCOC1=C(C=C(C(=C1)C#N)[N+](=O)[O-])OCCOC
InChI
InChI=1S/C13H16N2O6/c1-18-3-5-20-12-7-10(9-14)11(15(16)17)8-13(12)21-6-4-19-2/h7-8H,3-6H2,1-2H3
InChIKey
JNNCLIICKUIURH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
9
H-bond acceptors
7
Molar refractivity
72.55
TPSA
103.85

LogP / Solubility

WLOGP
1.52
MLOGP
1.35
XLogP3
1.1
Consensus LogP
1.32
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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