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CAS 1272756-26-9 4-Chloro-2,6-dinitrobenzonitrile molecular structure lightbox
CAS RN: 1272756-26-9

4-Chloro-2,6-dinitrobenzonitrile

  • Product code: SSC-034811
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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: ≥95%
  • 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 1272756-26-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1272756-26-9 / 4-chloro-2,6-dinitrobenzonitrile

Standard CAS: 1272756-26-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1272756-26-9
Multi CAS
No
Molecular Formula
C7H2ClN3O4
Molecular Weight
227.560000
Exact Mass
226.973383
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])C#N)[N+](=O)[O-])Cl
InChI
InChI=1S/C7H2ClN3O4/c8-4-1-6(10(12)13)5(3-9)7(2-4)11(14)15/h1-2H
InChIKey
CBTLJGQHMXPXCL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
49.48
TPSA
110.07

LogP / Solubility

WLOGP
2.03
MLOGP
1.79
XLogP3
1.9
Consensus LogP
1.91
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67

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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