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CAS 53039-35-3 4,6-DICHLORO-2-(1-METHYLETHYL)-5-NITROPYRIMIDINE molecular structure lightbox
CAS RN: 53039-35-3

4,6-DICHLORO-2-(1-METHYLETHYL)-5-NITROPYRIMIDINE

  • Product code: SSC-160221
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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 53039-35-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

53039-35-3 / 4,6-dichloro-5-nitro-2-propan-2-ylpyrimidine

Standard CAS: 53039-35-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
53039-35-3
Multi CAS
No
Molecular Formula
C7H7CL2N3O2
Molecular Weight
236.050000
Exact Mass
234.991532
InChI
InChI=1S/C7H7Cl2N3O2/c1-3(2)7-10-5(8)4(12(13)14)6(9)11-7/h3H,1-2H3
InChIKey
QLQHMNSOEMZVEV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
52.8
TPSA
68.92

LogP / Solubility

WLOGP
2.82
MLOGP
2.48
XLogP3
3.1
Consensus LogP
2.8
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16

Drug-likeness / Medicinal Chemistry

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

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