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CAS 1589-62-4 CYCLOHEXANONE 2,4-DINITROPHENYLHYDRAZONE molecular structure lightbox
CAS RN: 1589-62-4

CYCLOHEXANONE 2,4-DINITROPHENYLHYDRAZONE

  • Product code: SSC-067057
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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 1589-62-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1589-62-4 / N-(cyclohexylideneamino)-2,4-dinitroaniline

Standard CAS: 1589-62-4 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
1589-62-4
Multi CAS
No
Molecular Formula
C12H14N4O4
Molecular Weight
278.260000
Exact Mass
278.101505
SMILES
C1CCC(=NNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])CC1
InChI
InChI=1S/C12H14N4O4/c17-15(18)10-6-7-11(12(8-10)16(19)20)14-13-9-4-2-1-3-5-9/h6-8,14H,1-5H2
InChIKey
QLWXZRVOHCYKKK-UHFFFAOYSA-N

Physical Properties

Physical Description
Slightly brown powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
73.89
TPSA
110.67

LogP / Solubility

WLOGP
3.24
MLOGP
2.86
XLogP3
2
Consensus LogP
2.7
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly 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)
-2.12

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
1.5

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