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CAS 66296-67-1 1-METHYL-3,4-DINITRO-1H-PYRAZOLE molecular structure lightbox
CAS RN: 66296-67-1

1-METHYL-3,4-DINITRO-1H-PYRAZOLE

  • Product code: SSC-175933
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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: 5g
  • 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 66296-67-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

66296-67-1 / 1-methyl-3,4-dinitropyrazole

Standard CAS: 66296-67-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
66296-67-1
Multi CAS
No
Molecular Formula
C4H4N4O4
Molecular Weight
172.100000
Exact Mass
172.023255
InChI
InChI=1S/C4H4N4O4/c1-6-2-3(7(9)10)4(5-6)8(11)12/h2H,1H3
InChIKey
VDTOUIPOAUVOLP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
36.52
TPSA
104.1

LogP / Solubility

WLOGP
0.24
MLOGP
0.2
XLogP3
0.2
Consensus LogP
0.21
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.14
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.21
Class (SILICOS-IT)
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)
-3.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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