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CAS 52047-16-2 ethyl 5-nitro-2,6-dioxo-3H-pyrimidine-4-carboxylate molecular structure lightbox
CAS RN: 52047-16-2

ethyl 5-nitro-2,6-dioxo-3H-pyrimidine-4-carboxylate

  • Product code: SSC-159110
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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 52047-16-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

52047-16-2 / ethyl 5-nitro-2,4-dioxo-1H-pyrimidine-6-carboxylate

Standard CAS: 52047-16-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52047-16-2
Multi CAS
Yes
Molecular Formula
C7H7N3O6
Molecular Weight
229.150000
Exact Mass
229.033485
InChI
InChI=1S/C7H7N3O6/c1-2-16-6(12)3-4(10(14)15)5(11)9-7(13)8-3/h2H2,1H3,(H2,8,9,11,13)
InChIKey
DAZDARINDDLSLS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
50.29
TPSA
135.16

LogP / Solubility

WLOGP
-0.85
MLOGP
-0.75
XLogP3
-0.5
Consensus LogP
-0.7
Log S (ESOL)
-0.8
Class (ESOL)
Very soluble
Log S (Ali)
-0.82
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.8
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.72

Drug-likeness / Medicinal Chemistry

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

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