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CAS 1603-85-6 4-(2,4-Dinitrobenzyl)pyridine molecular structure lightbox
CAS RN: 1603-85-6

4-(2,4-Dinitrobenzyl)pyridine

  • Product code: SSC-068294
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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 1603-85-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1603-85-6 / 4-[(2,4-dinitrophenyl)methyl]pyridine

Standard CAS: 1603-85-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1603-85-6
Multi CAS
No
Molecular Formula
C12H9N3O4
Molecular Weight
259.220000
Exact Mass
259.059306
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CC2=CC=NC=C2
InChI
InChI=1S/C12H9N3O4/c16-14(17)11-2-1-10(12(8-11)15(18)19)7-9-3-5-13-6-4-9/h1-6,8H,7H2
InChIKey
ZMNNEUAACIBIEC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
66.79
TPSA
99.17

LogP / Solubility

WLOGP
2.49
MLOGP
2.2
XLogP3
2.4
Consensus LogP
2.36
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly 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)
-2.53

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

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