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CAS 52047-13-9 Methyl 2,6-dichloro-5-nitropyriMidine-4-carboxylate molecular structure lightbox
CAS RN: 52047-13-9

Methyl 2,6-dichloro-5-nitropyriMidine-4-carboxylate

  • Product code: SSC-159109
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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 52047-13-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

52047-13-9 / methyl 2,6-dichloro-5-nitropyrimidine-4-carboxylate

Standard CAS: 52047-13-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
52047-13-9
Multi CAS
No
Molecular Formula
C6H3CL2N3O4
Molecular Weight
252.010000
Exact Mass
250.950061
InChI
InChI=1S/C6H3Cl2N3O4/c1-15-5(12)2-3(11(13)14)4(7)10-6(8)9-2/h1H3
InChIKey
QOZVZJLPNJOHFA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
50.05
TPSA
95.22

LogP / Solubility

WLOGP
1.48
MLOGP
1.31
XLogP3
2.1
Consensus LogP
1.63
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately 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)
-3.21

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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