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CAS 1451885-60-1 2,4-dichloro-6-(Methylthio)-5-nitropyriMidine molecular structure lightbox
CAS RN: 1451885-60-1

2,4-dichloro-6-(Methylthio)-5-nitropyriMidine

  • Product code: SSC-056567
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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 1451885-60-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1451885-60-1 / 2,4-dichloro-6-methylsulfanyl-5-nitropyrimidine

Standard CAS: 1451885-60-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1451885-60-1
Multi CAS
No
Molecular Formula
C5H3Cl2N3O2S
Molecular Weight
240.070000
Exact Mass
238.932303
SMILES
CSC1=C(C(=NC(=N1)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C5H3Cl2N3O2S/c1-13-4-2(10(11)12)3(6)8-5(7)9-4/h1H3
InChIKey
DJTKXBGRFUEERN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
50.49
TPSA
68.92

LogP / Solubility

WLOGP
2.41
MLOGP
2.13
XLogP3
2.8
Consensus LogP
2.45
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-2.47

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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